data_0B1
# 
_chem_comp.id                                    0B1 
_chem_comp.name                                  "2-amino-6-[(1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl]-3-methylpyrimidin-4(3H)-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H21 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-07-26 
_chem_comp.pdbx_modified_date                    2012-10-19 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        347.410 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0B1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3VV7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
0B1 O1  O1  O 0 1 N N N -15.919 -42.568 -10.506 3.856  2.083  -2.422 O1  0B1 1  
0B1 C1  C1  C 0 1 N N N -15.908 -41.571 -9.739  3.648  1.345  -1.473 C1  0B1 2  
0B1 N2  N2  N 0 1 N N N -15.503 -41.734 -8.389  3.675  1.822  -0.210 N2  0B1 3  
0B1 C5  C5  C 0 1 N N N -15.122 -43.076 -7.924  3.955  3.240  0.034  C5  0B1 4  
0B1 C4  C4  C 0 1 N N N -15.495 -40.598 -7.526  3.441  0.983  0.835  C4  0B1 5  
0B1 N3  N3  N 0 1 N N N -15.109 -40.746 -6.217  3.469  1.475  2.112  N3  0B1 6  
0B1 N1  N1  N 0 1 N N N -15.876 -39.370 -8.019  3.187  -0.295 0.638  N1  0B1 7  
0B1 C3  C3  C 0 1 N N N -16.278 -39.202 -9.320  3.149  -0.814 -0.587 C3  0B1 8  
0B1 C2  C2  C 0 1 N N N -16.289 -40.304 -10.198 3.371  -0.019 -1.674 C2  0B1 9  
0B1 C6  C6  C 0 1 N N S -16.670 -37.858 -9.834  2.856  -2.280 -0.775 C6  0B1 10 
0B1 C21 C21 C 0 1 N N N -17.580 -37.991 -11.069 2.810  -3.157 0.478  C21 0B1 11 
0B1 C7  C7  C 0 1 N N R -18.154 -37.434 -9.769  1.515  -2.804 -0.256 C7  0B1 12 
0B1 C8  C8  C 0 1 Y N N -19.179 -38.320 -9.124  0.589  -1.815 0.403  C8  0B1 13 
0B1 C13 C13 C 0 1 Y N N -20.221 -38.895 -9.873  1.003  -1.126 1.529  C13 0B1 14 
0B1 C12 C12 C 0 1 Y N N -21.195 -39.696 -9.264  0.159  -0.216 2.138  C12 0B1 15 
0B1 C11 C11 C 0 1 Y N N -21.153 -39.914 -7.888  -1.103 0.009  1.626  C11 0B1 16 
0B1 C10 C10 C 0 1 Y N N -20.129 -39.332 -7.131  -1.525 -0.682 0.493  C10 0B1 17 
0B1 C9  C9  C 0 1 Y N N -19.161 -38.530 -7.739  -0.668 -1.593 -0.121 C9  0B1 18 
0B1 C14 C14 C 0 1 Y N N -20.092 -39.563 -5.663  -2.881 -0.444 -0.063 C14 0B1 19 
0B1 C20 C20 C 0 1 Y N N -19.549 -38.611 -4.794  -3.305 -1.140 -1.193 C20 0B1 20 
0B1 C19 C19 C 0 1 Y N N -19.541 -38.858 -3.420  -4.566 -0.917 -1.708 C19 0B1 21 
0B1 C18 C18 C 0 1 Y N N -20.100 -40.039 -2.926  -5.412 -0.005 -1.105 C18 0B1 22 
0B1 C16 C16 C 0 1 Y N N -20.642 -40.990 -3.789  -4.997 0.693  0.021  C16 0B1 23 
0B1 C15 C15 C 0 1 Y N N -20.638 -40.737 -5.158  -3.735 0.470  0.548  C15 0B1 24 
0B1 O2  O2  O 0 1 N N N -21.181 -42.164 -3.294  -5.831 1.589  0.611  O2  0B1 25 
0B1 C17 C17 C 0 1 N N N -21.338 -43.346 -4.091  -7.120 1.763  0.018  C17 0B1 26 
0B1 H1  H1  H 0 1 N N N -14.836 -43.030 -6.863  4.114  3.747  -0.918 H1  0B1 27 
0B1 H2  H2  H 0 1 N N N -15.974 -43.761 -8.045  3.109  3.693  0.550  H2  0B1 28 
0B1 H3  H3  H 0 1 N N N -14.271 -43.441 -8.517  4.849  3.333  0.650  H3  0B1 29 
0B1 H5  H5  H 0 1 N N N -15.102 -39.955 -5.605  3.655  2.415  2.266  H5  0B1 30 
0B1 H6  H6  H 0 1 N N N -14.835 -41.645 -5.875  3.303  0.884  2.863  H6  0B1 31 
0B1 H8  H8  H 0 1 N N N -16.592 -40.171 -11.226 3.337  -0.431 -2.671 H8  0B1 32 
0B1 H10 H10 H 0 1 N N N -15.914 -37.059 -9.843  3.251  -2.726 -1.687 H10 0B1 33 
0B1 H11 H11 H 0 1 N N N -17.433 -37.326 -11.933 3.175  -4.181 0.390  H11 0B1 34 
0B1 H12 H12 H 0 1 N N N -17.885 -38.988 -11.421 2.992  -2.674 1.438  H12 0B1 35 
0B1 H13 H13 H 0 1 N N N -18.346 -36.351 -9.744  1.029  -3.595 -0.828 H13 0B1 36 
0B1 H14 H14 H 0 1 N N N -20.271 -38.716 -10.937 1.989  -1.299 1.934  H14 0B1 37 
0B1 H15 H15 H 0 1 N N N -21.977 -40.144 -9.859  0.487  0.319  3.017  H15 0B1 38 
0B1 H16 H16 H 0 1 N N N -21.903 -40.526 -7.410  -1.762 0.720  2.103  H16 0B1 39 
0B1 H17 H17 H 0 1 N N N -18.393 -38.068 -7.137  -0.989 -2.128 -1.003 H17 0B1 40 
0B1 H18 H18 H 0 1 N N N -19.139 -37.691 -5.183  -2.647 -1.853 -1.667 H18 0B1 41 
0B1 H19 H19 H 0 1 N N N -19.105 -38.139 -2.742  -4.893 -1.457 -2.584 H19 0B1 42 
0B1 H20 H20 H 0 1 N N N -20.112 -40.218 -1.861  -6.398 0.166  -1.511 H20 0B1 43 
0B1 H21 H21 H 0 1 N N N -21.064 -41.462 -5.836  -3.413 1.009  1.427  H21 0B1 44 
0B1 H22 H22 H 0 1 N N N -21.786 -44.144 -3.480  -7.003 2.104  -1.011 H22 0B1 45 
0B1 H23 H23 H 0 1 N N N -21.994 -43.127 -4.946  -7.656 0.814  0.028  H23 0B1 46 
0B1 H24 H24 H 0 1 N N N -20.354 -43.674 -4.458  -7.683 2.504  0.585  H24 0B1 47 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
0B1 C21 C6  SING N N 1  
0B1 C21 C7  SING N N 2  
0B1 O1  C1  DOUB N N 3  
0B1 C2  C1  SING N N 4  
0B1 C2  C3  DOUB N N 5  
0B1 C13 C12 DOUB Y N 6  
0B1 C13 C8  SING Y N 7  
0B1 C6  C7  SING N N 8  
0B1 C6  C3  SING N N 9  
0B1 C7  C8  SING N N 10 
0B1 C1  N2  SING N N 11 
0B1 C3  N1  SING N N 12 
0B1 C12 C11 SING Y N 13 
0B1 C8  C9  DOUB Y N 14 
0B1 N2  C5  SING N N 15 
0B1 N2  C4  SING N N 16 
0B1 N1  C4  DOUB N N 17 
0B1 C11 C10 DOUB Y N 18 
0B1 C9  C10 SING Y N 19 
0B1 C4  N3  SING N N 20 
0B1 C10 C14 SING N N 21 
0B1 C14 C15 DOUB Y N 22 
0B1 C14 C20 SING Y N 23 
0B1 C15 C16 SING Y N 24 
0B1 C20 C19 DOUB Y N 25 
0B1 C17 O2  SING N N 26 
0B1 C16 O2  SING N N 27 
0B1 C16 C18 DOUB Y N 28 
0B1 C19 C18 SING Y N 29 
0B1 C5  H1  SING N N 30 
0B1 C5  H2  SING N N 31 
0B1 C5  H3  SING N N 32 
0B1 N3  H5  SING N N 33 
0B1 N3  H6  SING N N 34 
0B1 C2  H8  SING N N 35 
0B1 C6  H10 SING N N 36 
0B1 C21 H11 SING N N 37 
0B1 C21 H12 SING N N 38 
0B1 C7  H13 SING N N 39 
0B1 C13 H14 SING N N 40 
0B1 C12 H15 SING N N 41 
0B1 C11 H16 SING N N 42 
0B1 C9  H17 SING N N 43 
0B1 C20 H18 SING N N 44 
0B1 C19 H19 SING N N 45 
0B1 C18 H20 SING N N 46 
0B1 C15 H21 SING N N 47 
0B1 C17 H22 SING N N 48 
0B1 C17 H23 SING N N 49 
0B1 C17 H24 SING N N 50 
# 
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 
0B1 SMILES           ACDLabs              12.01 "O=C1C=C(N=C(N)N1C)C4CC4c3cccc(c2cccc(OC)c2)c3"                                                                                                              
0B1 InChI            InChI                1.03  "InChI=1S/C21H21N3O2/c1-24-20(25)12-19(23-21(24)22)18-11-17(18)15-7-3-5-13(9-15)14-6-4-8-16(10-14)26-2/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)/t17-,18-/m0/s1" 
0B1 InChIKey         InChI                1.03  QECXNBWGUGUPSI-ROUUACIJSA-N                                                                                                                                  
0B1 SMILES_CANONICAL CACTVS               3.370 "COc1cccc(c1)c2cccc(c2)[C@@H]3C[C@@H]3C4=CC(=O)N(C)C(=N4)N"                                                                                                  
0B1 SMILES           CACTVS               3.370 "COc1cccc(c1)c2cccc(c2)[CH]3C[CH]3C4=CC(=O)N(C)C(=N4)N"                                                                                                      
0B1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1C(=O)C=C(N=C1N)[C@H]2C[C@H]2c3cccc(c3)c4cccc(c4)OC"                                                                                                      
0B1 SMILES           "OpenEye OEToolkits" 1.7.6 "CN1C(=O)C=C(N=C1N)C2CC2c3cccc(c3)c4cccc(c4)OC"                                                                                                              
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
0B1 "SYSTEMATIC NAME" ACDLabs              12.01 "2-amino-6-[(1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl]-3-methylpyrimidin-4(3H)-one" 
0B1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-azanyl-6-[(1S,2R)-2-[3-(3-methoxyphenyl)phenyl]cyclopropyl]-3-methyl-pyrimidin-4-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0B1 "Create component" 2012-07-26 PDBJ 
0B1 "Initial release"  2012-10-19 RCSB 
0B1 "Initial release"  2012-10-19 RCSB 
# 
