data_BMT
# 
_chem_comp.id                                    BMT 
_chem_comp.name                                  "4-METHYL-4-[(E)-2-BUTENYL]-4,N-METHYL-THREONINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H19 N O3" 
_chem_comp.mon_nstd_parent_comp_id               THR 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2011-10-21 
_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                        201.263 
_chem_comp.one_letter_code                       T 
_chem_comp.three_letter_code                     BMT 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
BMT N    N    N 0 1 N N N 46.842 99.162  34.055 1.446  -1.413 0.587  N    BMT 1  
BMT CN   CN   C 0 1 N N N 48.254 98.801  33.654 2.084  -2.612 0.026  CN   BMT 2  
BMT CA   CA   C 0 1 N N S 45.931 99.798  33.106 1.606  -0.263 -0.312 CA   BMT 3  
BMT C    C    C 0 1 N N N 45.548 98.859  31.966 2.908  0.433  -0.011 C    BMT 4  
BMT O    O    O 0 1 N N N 44.548 99.334  31.222 3.630  0.013  0.863  O    BMT 5  
BMT OXT  OXT  O 0 1 N Y N 46.059 97.723  31.819 3.267  1.519  -0.714 OXT  BMT 6  
BMT CB   CB   C 0 1 N N R 46.523 101.132 32.536 0.446  0.713  -0.102 CB   BMT 7  
BMT OG1  OG1  O 0 1 N N N 47.663 100.878 31.709 0.433  1.152  1.257  OG1  BMT 8  
BMT CG2  CG2  C 0 1 N N R 46.884 102.155 33.653 -0.875 0.012  -0.425 CG2  BMT 9  
BMT CD1  CD1  C 0 1 N N N 45.787 102.313 34.735 -0.896 -0.380 -1.904 CD1  BMT 10 
BMT CD2  CD2  C 0 1 N N N 47.427 103.519 33.194 -2.040 0.959  -0.131 CD2  BMT 11 
BMT CE   CE   C 0 1 N N N 46.401 104.454 32.554 -3.343 0.229  -0.331 CE   BMT 12 
BMT CZ   CZ   C 0 1 N N N 46.295 104.555 31.137 -4.226 0.188  0.636  CZ   BMT 13 
BMT CH   CH   C 0 1 N N N 45.302 105.515 30.500 -5.529 -0.542 0.436  CH   BMT 14 
BMT H    HN   H 0 1 N N N 46.405 98.302  34.318 0.472  -1.583 0.788  H    BMT 15 
BMT HN1  HCN1 H 0 1 N N N 48.770 98.336  34.507 1.951  -3.449 0.712  HN1  BMT 16 
BMT HN2  HCN2 H 0 1 N N N 48.226 98.094  32.812 1.626  -2.852 -0.933 HN2  BMT 17 
BMT HN3  HCN3 H 0 1 N N N 48.793 99.711  33.352 3.148  -2.425 -0.116 HN3  BMT 18 
BMT HA   HA   H 0 1 N N N 45.017 100.041 33.668 1.609  -0.607 -1.346 HA   BMT 19 
BMT HXT  HXT  H 0 1 N Y N 45.624 97.270  31.106 4.112  1.931  -0.484 HXT  BMT 20 
BMT HB   HB   H 0 1 N N N 45.730 101.585 31.923 0.571  1.573  -0.761 HB   BMT 21 
BMT HG1  HG1  H 0 1 N N N 48.003 101.700 31.376 0.325  0.438  1.900  HG1  BMT 22 
BMT HG2  HG2  H 0 1 N N N 47.751 101.665 34.121 -0.970 -0.883 0.190  HG2  BMT 23 
BMT HD11 HD11 H 0 0 N N N 46.114 103.048 35.485 -0.801 0.515  -2.518 HD11 BMT 24 
BMT HD12 HD12 H 0 0 N N N 44.855 102.659 34.264 -0.067 -1.055 -2.113 HD12 BMT 25 
BMT HD13 HD13 H 0 0 N N N 45.613 101.343 35.224 -1.838 -0.880 -2.133 HD13 BMT 26 
BMT HD22 HD21 H 0 0 N N N 47.832 104.029 34.080 -1.973 1.308  0.899  HD22 BMT 27 
BMT HD23 HD22 H 0 0 N N N 48.212 103.328 32.448 -1.994 1.812  -0.808 HD23 BMT 28 
BMT HE   HE   H 0 1 N N N 45.750 105.044 33.182 -3.550 -0.259 -1.272 HE   BMT 29 
BMT HZ   HZ   H 0 1 N N N 46.926 103.944 30.509 -4.019 0.676  1.577  HZ   BMT 30 
BMT HH1  HH1  H 0 1 N N N 45.374 105.444 29.405 -6.129 -0.468 1.343  HH1  BMT 31 
BMT HH2  HH2  H 0 1 N N N 44.282 105.252 30.818 -6.072 -0.095 -0.396 HH2  BMT 32 
BMT HH3  HH3  H 0 1 N N N 45.531 106.543 30.817 -5.328 -1.591 0.218  HH3  BMT 33 
# 
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 
BMT N   CN   SING N N 1  
BMT N   CA   SING N N 2  
BMT N   H    SING N N 3  
BMT CN  HN1  SING N N 4  
BMT CN  HN2  SING N N 5  
BMT CN  HN3  SING N N 6  
BMT CA  C    SING N N 7  
BMT CA  CB   SING N N 8  
BMT CA  HA   SING N N 9  
BMT C   O    DOUB N N 10 
BMT C   OXT  SING N N 11 
BMT OXT HXT  SING N N 12 
BMT CB  OG1  SING N N 13 
BMT CB  CG2  SING N N 14 
BMT CB  HB   SING N N 15 
BMT OG1 HG1  SING N N 16 
BMT CG2 CD1  SING N N 17 
BMT CG2 CD2  SING N N 18 
BMT CG2 HG2  SING N N 19 
BMT CD1 HD11 SING N N 20 
BMT CD1 HD12 SING N N 21 
BMT CD1 HD13 SING N N 22 
BMT CD2 CE   SING N N 23 
BMT CD2 HD22 SING N N 24 
BMT CD2 HD23 SING N N 25 
BMT CE  CZ   DOUB N E 26 
BMT CE  HE   SING N N 27 
BMT CZ  CH   SING N N 28 
BMT CZ  HZ   SING N N 29 
BMT CH  HH1  SING N N 30 
BMT CH  HH2  SING N N 31 
BMT CH  HH3  SING N N 32 
# 
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 
BMT SMILES           ACDLabs              12.01 "O=C(O)C(NC)C(O)C(C/C=C/C)C"                                                                                     
BMT InChI            InChI                1.03  "InChI=1S/C10H19NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h4-5,7-9,11-12H,6H2,1-3H3,(H,13,14)/b5-4+/t7-,8+,9-/m1/s1" 
BMT InChIKey         InChI                1.03  AHQFCPOIMVMDEZ-UNISNWAASA-N                                                                                      
BMT SMILES_CANONICAL CACTVS               3.370 "CN[C@@H]([C@H](O)[C@H](C)C\C=C\C)C(O)=O"                                                                        
BMT SMILES           CACTVS               3.370 "CN[CH]([CH](O)[CH](C)CC=CC)C(O)=O"                                                                              
BMT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C/C=C/C[C@@H](C)[C@H]([C@@H](C(=O)O)NC)O"                                                                       
BMT SMILES           "OpenEye OEToolkits" 1.7.2 "CC=CCC(C)C(C(C(=O)O)NC)O"                                                                                       
# 
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 
BMT "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(2E)-but-2-en-1-yl]-2,4,5-trideoxy-2-(methylamino)-L-xylonic acid" 
BMT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(E,2S,3R,4R)-4-methyl-2-(methylamino)-3-oxidanyl-oct-6-enoic acid"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BMT "Create component"         1999-07-08 RCSB 
BMT "Modify descriptor"        2011-06-04 RCSB 
BMT "Modify leaving atom flag" 2011-10-21 RCSB 
# 
