#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
CQ6     CQ6      "7-ethylsulfonyl-N-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine"     NON-POLYMER     44     22     .     
#
data_comp_CQ6
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
CQ6     C       C       CH3     0       -11.732     12.107      43.169      
CQ6     N       N       NT      0       -13.460     13.703      39.779      
CQ6     O       O       O       0       -11.483     12.218      40.028      
CQ6     S       S       S3      0       -12.192     13.249      40.716      
CQ6     C1      C       CH2     0       -12.831     12.547      42.230      
CQ6     N1      N       NRD6    0       -17.734     11.930      41.804      
CQ6     O1      O       O       0       -11.497     14.448      41.061      
CQ6     C2      C       CH2     0       -13.983     12.798      38.738      
CQ6     N2      N       NRD6    0       -16.558     14.032      41.784      
CQ6     O2      O       O2      0       -18.378     16.483      46.281      
CQ6     C3      C       CH2     0       -14.797     11.702      39.397      
CQ6     N3      N       NH1     0       -18.445     13.703      43.133      
CQ6     C4      C       CR66    0       -15.783     12.247      40.400      
CQ6     C5      C       CR16    0       -16.876     11.434      40.913      
CQ6     C6      C       CR6     0       -17.552     13.213      42.218      
CQ6     C7      C       CR66    0       -15.672     13.556      40.881      
CQ6     C8      C       CH2     0       -14.561     14.463      40.407      
CQ6     C9      C       CH1     0       -18.322     14.973      43.845      
CQ6     C10     C       CH2     0       -17.167     14.960      44.839      
CQ6     C11     C       CH2     0       -17.134     16.250      45.624      
CQ6     C12     C       CH2     0       -19.455     16.603      45.355      
CQ6     C13     C       CH2     0       -19.624     15.337      44.546      
CQ6     H       H       H       0       -12.123     11.768      43.988      
CQ6     HA      H       H       0       -11.160     12.862      43.373      
CQ6     HB      H       H       0       -11.208     11.408      42.749      
CQ6     H1      H       H       0       -13.385     13.217      42.670      
CQ6     H1A     H       H       0       -13.390     11.782      41.999      
CQ6     H2      H       H       0       -14.535     13.302      38.121      
CQ6     H2A     H       H       0       -13.250     12.424      38.224      
CQ6     H3      H       H       0       -14.187     11.078      39.847      
CQ6     H3A     H       H       0       -15.282     11.205      38.704      
CQ6     HN3     H       H       0       -19.146     13.206      43.299      
CQ6     H5      H       H       0       -16.979     10.550      40.612      
CQ6     H8      H       H       0       -14.926     15.101      39.760      
CQ6     H8A     H       H       0       -14.218     14.973      41.170      
CQ6     H9      H       H       0       -18.138     15.681      43.185      
CQ6     H10     H       H       0       -16.329     14.847      44.364      
CQ6     H10A    H       H       0       -17.272     14.211      45.446      
CQ6     H11     H       H       0       -16.941     17.000      45.021      
CQ6     H11A    H       H       0       -16.420     16.209      46.296      
CQ6     H12     H       H       0       -19.282     17.359      44.754      
CQ6     H12A    H       H       0       -20.282     16.790      45.849      
CQ6     H13     H       H       0       -19.890     14.610      45.131      
CQ6     H13A    H       H       0       -20.323     15.464      43.885      
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.aromatic
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
CQ6           C          C1      SINGLE       n     1.511   0.020
CQ6           N           S      SINGLE       n     1.635   0.010
CQ6           N          C2      SINGLE       n     1.466   0.013
CQ6           N          C8      SINGLE       n     1.470   0.013
CQ6           O           S      DOUBLE       n     1.428   0.012
CQ6           S          C1      SINGLE       n     1.783   0.020
CQ6           S          O1      DOUBLE       n     1.428   0.012
CQ6          N1          C5      SINGLE       y     1.328   0.010
CQ6          N1          C6      DOUBLE       y     1.348   0.013
CQ6          C2          C3      SINGLE       n     1.512   0.011
CQ6          N2          C6      SINGLE       y     1.349   0.013
CQ6          N2          C7      DOUBLE       y     1.349   0.010
CQ6          O2         C11      SINGLE       n     1.423   0.010
CQ6          O2         C12      SINGLE       n     1.423   0.010
CQ6          C3          C4      SINGLE       n     1.506   0.010
CQ6          N3          C6      SINGLE       n     1.350   0.020
CQ6          N3          C9      SINGLE       n     1.457   0.010
CQ6          C4          C5      DOUBLE       y     1.454   0.011
CQ6          C4          C7      SINGLE       y     1.397   0.010
CQ6          C7          C8      SINGLE       n     1.507   0.013
CQ6          C9         C10      SINGLE       n     1.521   0.012
CQ6          C9         C13      SINGLE       n     1.521   0.012
CQ6         C10         C11      SINGLE       n     1.508   0.013
CQ6         C12         C13      SINGLE       n     1.508   0.013
CQ6           C           H      SINGLE       n     0.969   0.013
CQ6           C          HA      SINGLE       n     0.969   0.013
CQ6           C          HB      SINGLE       n     0.969   0.013
CQ6          C1          H1      SINGLE       n     0.975   0.020
CQ6          C1         H1A      SINGLE       n     0.975   0.020
CQ6          C2          H2      SINGLE       n     0.970   0.010
CQ6          C2         H2A      SINGLE       n     0.970   0.010
CQ6          C3          H3      SINGLE       n     0.981   0.018
CQ6          C3         H3A      SINGLE       n     0.981   0.018
CQ6          N3         HN3      SINGLE       n     0.873   0.020
CQ6          C5          H5      SINGLE       n     0.939   0.020
CQ6          C8          H8      SINGLE       n     0.979   0.012
CQ6          C8         H8A      SINGLE       n     0.979   0.012
CQ6          C9          H9      SINGLE       n     0.985   0.010
CQ6         C10         H10      SINGLE       n     0.970   0.010
CQ6         C10        H10A      SINGLE       n     0.970   0.010
CQ6         C11         H11      SINGLE       n     0.981   0.010
CQ6         C11        H11A      SINGLE       n     0.981   0.010
CQ6         C12         H12      SINGLE       n     0.981   0.010
CQ6         C12        H12A      SINGLE       n     0.981   0.010
CQ6         C13         H13      SINGLE       n     0.970   0.010
CQ6         C13        H13A      SINGLE       n     0.970   0.010
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
CQ6          C1           C           H     109.479    1.50
CQ6          C1           C          HA     109.479    1.50
CQ6          C1           C          HB     109.479    1.50
CQ6           H           C          HA     109.451    1.50
CQ6           H           C          HB     109.451    1.50
CQ6          HA           C          HB     109.451    1.50
CQ6           S           N          C2     117.111    2.28
CQ6           S           N          C8     117.823    2.12
CQ6          C2           N          C8     111.118    1.85
CQ6           N           S           O     106.878    1.50
CQ6           N           S          C1     107.070    1.78
CQ6           N           S          O1     106.878    1.50
CQ6           O           S          C1     108.047    1.61
CQ6           O           S          O1     119.399    1.63
CQ6          C1           S          O1     108.047    1.61
CQ6           C          C1           S     111.256    2.92
CQ6           C          C1          H1     109.438    1.50
CQ6           C          C1         H1A     109.438    1.50
CQ6           S          C1          H1     107.782    1.90
CQ6           S          C1         H1A     107.782    1.90
CQ6          H1          C1         H1A     108.426    1.50
CQ6          C5          N1          C6     116.683    1.50
CQ6           N          C2          C3     108.423    1.50
CQ6           N          C2          H2     109.668    1.50
CQ6           N          C2         H2A     109.668    1.50
CQ6          C3          C2          H2     110.867    1.95
CQ6          C3          C2         H2A     110.867    1.95
CQ6          H2          C2         H2A     107.466    1.50
CQ6          C6          N2          C7     118.181    1.50
CQ6         C11          O2         C12     110.807    1.50
CQ6          C2          C3          C4     111.407    1.50
CQ6          C2          C3          H3     108.901    1.50
CQ6          C2          C3         H3A     108.901    1.50
CQ6          C4          C3          H3     109.223    1.50
CQ6          C4          C3         H3A     109.223    1.50
CQ6          H3          C3         H3A     107.965    1.50
CQ6          C6          N3          C9     123.282    2.33
CQ6          C6          N3         HN3     117.846    2.15
CQ6          C9          N3         HN3     118.872    1.57
CQ6          C3          C4          C5     120.515    2.12
CQ6          C3          C4          C7     120.779    1.68
CQ6          C5          C4          C7     118.706    1.50
CQ6          N1          C5          C4     120.738    1.50
CQ6          N1          C5          H5     119.574    1.50
CQ6          C4          C5          H5     119.688    1.50
CQ6          N1          C6          N2     124.672    1.50
CQ6          N1          C6          N3     117.664    1.62
CQ6          N2          C6          N3     117.664    1.62
CQ6          N2          C7          C4     121.020    1.50
CQ6          N2          C7          C8     117.915    2.22
CQ6          C4          C7          C8     121.065    1.98
CQ6           N          C8          C7     111.431    1.91
CQ6           N          C8          H8     109.431    1.50
CQ6           N          C8         H8A     109.431    1.50
CQ6          C7          C8          H8     108.953    1.50
CQ6          C7          C8         H8A     108.953    1.50
CQ6          H8          C8         H8A     107.808    1.50
CQ6          N3          C9         C10     111.209    2.04
CQ6          N3          C9         C13     111.209    2.04
CQ6          N3          C9          H9     108.206    1.50
CQ6         C10          C9         C13     110.769    1.50
CQ6         C10          C9          H9     107.655    1.50
CQ6         C13          C9          H9     107.655    1.50
CQ6          C9         C10         C11     110.430    1.50
CQ6          C9         C10         H10     109.341    1.50
CQ6          C9         C10        H10A     109.341    1.50
CQ6         C11         C10         H10     109.564    1.50
CQ6         C11         C10        H10A     109.564    1.50
CQ6         H10         C10        H10A     108.019    1.50
CQ6          O2         C11         C10     110.817    1.50
CQ6          O2         C11         H11     109.025    1.50
CQ6          O2         C11        H11A     109.025    1.50
CQ6         C10         C11         H11     109.639    1.50
CQ6         C10         C11        H11A     109.639    1.50
CQ6         H11         C11        H11A     108.090    1.50
CQ6          O2         C12         C13     110.817    1.50
CQ6          O2         C12         H12     109.025    1.50
CQ6          O2         C12        H12A     109.025    1.50
CQ6         C13         C12         H12     109.639    1.50
CQ6         C13         C12        H12A     109.639    1.50
CQ6         H12         C12        H12A     108.090    1.50
CQ6          C9         C13         C12     110.430    1.50
CQ6          C9         C13         H13     109.341    1.50
CQ6          C9         C13        H13A     109.341    1.50
CQ6         C12         C13         H13     109.564    1.50
CQ6         C12         C13        H13A     109.564    1.50
CQ6         H13         C13        H13A     108.019    1.50
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
CQ6            sp3_sp3_55           H           C          C1           S     180.000   10.00     3
CQ6             sp2_sp3_4          C5          C4          C3          C2     180.000   10.00     6
CQ6             sp2_sp2_1          N1          C6          N3          C9     180.000   10.00     2
CQ6            sp2_sp3_14          C6          N3          C9         C10     120.000   10.00     6
CQ6       const_sp2_sp2_9          C3          C4          C5          N1     180.000   10.00     2
CQ6       const_sp2_sp2_2          C3          C4          C7          N2     180.000   10.00     2
CQ6            sp2_sp3_10          N2          C7          C8           N     180.000   10.00     6
CQ6            sp3_sp3_14         C11         C10          C9          N3     180.000   10.00     3
CQ6            sp3_sp3_23         C12         C13          C9          N3      60.000   10.00     3
CQ6             sp3_sp3_4          C9         C10         C11          O2     -60.000   10.00     3
CQ6            sp3_sp3_71          C7          C8           N           S     -60.000   10.00     3
CQ6            sp3_sp3_64          C2           N           S           O     180.000   10.00     3
CQ6            sp3_sp3_41          C3          C2           N           S     180.000   10.00     3
CQ6            sp3_sp3_31          O2         C12         C13          C9      60.000   10.00     3
CQ6            sp3_sp3_77           C          C1           S           O     -60.000   10.00     3
CQ6       const_sp2_sp2_5          C4          C5          N1          C6       0.000   10.00     2
CQ6              const_16          N3          C6          N1          C5     180.000   10.00     2
CQ6            sp3_sp3_46           N          C2          C3          C4     -60.000   10.00     3
CQ6              const_14          N3          C6          N2          C7     180.000   10.00     2
CQ6              const_11          C4          C7          N2          C6       0.000   10.00     2
CQ6             sp3_sp3_1         C10         C11          O2         C12      60.000   10.00     3
CQ6            sp3_sp3_85         C13         C12          O2         C11     180.000   10.00     3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
CQ6    chir_1    N    S    C8    C2    positive
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
CQ6    plan-1          C3   0.020
CQ6    plan-1          C4   0.020
CQ6    plan-1          C5   0.020
CQ6    plan-1          C6   0.020
CQ6    plan-1          C7   0.020
CQ6    plan-1          C8   0.020
CQ6    plan-1          H5   0.020
CQ6    plan-1          N1   0.020
CQ6    plan-1          N2   0.020
CQ6    plan-1          N3   0.020
CQ6    plan-2          C6   0.020
CQ6    plan-2          C9   0.020
CQ6    plan-2         HN3   0.020
CQ6    plan-2          N3   0.020
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
CQ6 InChI            InChI                1.03  "InChI=1S/C14H22N4O3S/c1-2-22(19,20)18-6-3-11-9-15-14(17-13(11)10-18)16-12-4-7-21-8-5-12/h9,12H,2-8,10H2,1H3,(H,15,16,17)"
CQ6 InChIKey         InChI                1.03  IYULUKZVVYXBLY-UHFFFAOYSA-N
CQ6 SMILES_CANONICAL CACTVS               3.385 "CC[S](=O)(=O)N1CCc2cnc(NC3CCOCC3)nc2C1"
CQ6 SMILES           CACTVS               3.385 "CC[S](=O)(=O)N1CCc2cnc(NC3CCOCC3)nc2C1"
CQ6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCS(=O)(=O)N1CCc2cnc(nc2C1)NC3CCOCC3"
CQ6 SMILES           "OpenEye OEToolkits" 1.7.6 "CCS(=O)(=O)N1CCc2cnc(nc2C1)NC3CCOCC3"
CQ6 ?                acedrg               206         "dictionary generator"                  
CQ6 ?                acedrg_database      11          "data source"                           
CQ6 ?                rdkit                2017.03.2   "Chemoinformatics tool"
CQ6 ?                refmac5              5.8.0232    "optimization tool"                     
