data_KMB
# 
_chem_comp.id                                    KMB 
_chem_comp.name                                  2-AMINO-6-AMINOMETHYL-8-PHENYLSULFANYLMETHYL-3H-QUINAZOLIN-4-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 N4 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-08-15 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        312.389 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KMB 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1Q66 
_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 
KMB C4   C4   C 0 1 N N N 19.376 17.907 17.535 3.466  -0.369 2.970  C4   KMB 1  
KMB N4   N4   N 0 1 N N N 19.118 19.432 17.230 3.995  0.927  3.415  N4   KMB 2  
KMB C6   C6   C 0 1 Y N N 18.408 17.595 18.657 2.082  -0.180 2.406  C6   KMB 3  
KMB C1   C1   C 0 1 Y N N 17.080 17.192 18.338 1.922  0.089  1.053  C1   KMB 4  
KMB C2   C2   C 0 1 Y N N 16.150 16.892 19.366 0.680  0.266  0.513  C2   KMB 5  
KMB C3   C3   C 0 1 Y N N 16.545 16.996 20.731 -0.449 0.174  1.332  C3   KMB 6  
KMB N3   N3   N 0 1 Y N N 15.677 16.711 21.756 -1.699 0.342  0.839  N3   KMB 7  
KMB C8   C8   C 0 1 Y N N 15.997 16.794 23.008 -2.755 0.256  1.608  C8   KMB 8  
KMB N2   N2   N 0 1 N N N 15.147 16.511 23.954 -3.992 0.437  1.043  N2   KMB 9  
KMB N1   N1   N 0 1 Y N N 17.212 17.170 23.401 -2.683 -0.005 2.946  N1   KMB 10 
KMB C7   C7   C 0 1 Y N N 18.185 17.485 22.545 -1.485 -0.191 3.547  C7   KMB 11 
KMB O1   O1   O 0 1 N N N 19.287 17.826 22.924 -1.407 -0.426 4.739  O1   KMB 12 
KMB C41  C41  C 0 1 Y N N 17.885 17.406 21.050 -0.283 -0.100 2.708  C41  KMB 13 
KMB C5   C5   C 0 1 Y N N 18.825 17.710 20.016 0.996  -0.281 3.232  C5   KMB 14 
KMB C9   C9   C 0 1 N N N 14.734 16.473 18.993 0.528  0.557  -0.957 C9   KMB 15 
KMB S1   S1   S 0 1 N N N 14.679 14.670 18.770 0.369  -1.001 -1.869 S1   KMB 16 
KMB C10  C10  C 0 1 Y N N 13.011 14.529 18.154 0.210  -0.381 -3.511 C10  KMB 17 
KMB C11  C11  C 0 1 Y N N 11.899 15.153 18.827 0.229  0.989  -3.742 C11  KMB 18 
KMB C12  C12  C 0 1 Y N N 10.586 15.012 18.289 0.111  1.471  -5.030 C12  KMB 19 
KMB C13  C13  C 0 1 Y N N 10.378 14.257 17.094 -0.038 0.593  -6.088 C13  KMB 20 
KMB C14  C14  C 0 1 Y N N 11.485 13.644 16.441 -0.064 -0.770 -5.861 C14  KMB 21 
KMB C15  C15  C 0 1 Y N N 12.783 13.783 16.970 0.059  -1.260 -4.576 C15  KMB 22 
KMB H41  1H4  H 0 1 N N N 20.439 17.657 17.761 4.119  -0.783 2.202  H41  KMB 23 
KMB H42  2H4  H 0 1 N N N 19.283 17.238 16.648 3.423  -1.053 3.818  H42  KMB 24 
KMB HN41 1HN4 H 0 0 N N N 19.203 20.044 18.042 4.918  0.753  3.783  HN41 KMB 25 
KMB HN42 2HN4 H 0 0 N N N 19.770 19.642 16.474 4.115  1.491  2.587  HN42 KMB 26 
KMB H1   H1   H 0 1 N N N 16.768 17.111 17.283 2.793  0.160  0.419  H1   KMB 27 
KMB HN21 1HN2 H 0 0 N N N 14.793 15.570 23.784 -4.069 0.625  0.094  HN21 KMB 28 
KMB HN22 2HN2 H 0 0 N N N 15.399 16.576 24.940 -4.789 0.379  1.592  HN22 KMB 29 
KMB HN1  HN1  H 0 1 N N N 17.406 17.219 24.401 -3.498 -0.059 3.469  HN1  KMB 30 
KMB H5   H5   H 0 1 N N N 19.852 18.027 20.262 1.129  -0.495 4.282  H5   KMB 31 
KMB H91  1H9  H 0 1 N N N 14.353 17.021 18.100 -0.363 1.164  -1.116 H91  KMB 32 
KMB H92  2H9  H 0 1 N N N 13.979 16.830 19.732 1.404  1.099  -1.312 H92  KMB 33 
KMB H11  H11  H 0 1 N N N 12.052 15.736 19.751 0.347  1.675  -2.916 H11  KMB 34 
KMB H12  H12  H 0 1 N N N 9.731  15.487 18.798 0.131  2.536  -5.212 H12  KMB 35 
KMB H13  H13  H 0 1 N N N 9.363  14.147 16.676 -0.135 0.974  -7.095 H13  KMB 36 
KMB H14  H14  H 0 1 N N N 11.336 13.057 15.519 -0.182 -1.453 -6.690 H14  KMB 37 
KMB H15  H15  H 0 1 N N N 13.630 13.303 16.452 0.039  -2.325 -4.400 H15  KMB 38 
# 
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 
KMB C4  N4   SING N N 1  
KMB C4  C6   SING N N 2  
KMB C4  H41  SING N N 3  
KMB C4  H42  SING N N 4  
KMB N4  HN41 SING N N 5  
KMB N4  HN42 SING N N 6  
KMB C6  C1   DOUB Y N 7  
KMB C6  C5   SING Y N 8  
KMB C1  C2   SING Y N 9  
KMB C1  H1   SING N N 10 
KMB C2  C3   DOUB Y N 11 
KMB C2  C9   SING N N 12 
KMB C3  N3   SING Y N 13 
KMB C3  C41  SING Y N 14 
KMB N3  C8   DOUB Y N 15 
KMB C8  N2   SING N N 16 
KMB C8  N1   SING Y N 17 
KMB N2  HN21 SING N N 18 
KMB N2  HN22 SING N N 19 
KMB N1  C7   SING Y N 20 
KMB N1  HN1  SING N N 21 
KMB C7  O1   DOUB N N 22 
KMB C7  C41  SING Y N 23 
KMB C41 C5   DOUB Y N 24 
KMB C5  H5   SING N N 25 
KMB C9  S1   SING N N 26 
KMB C9  H91  SING N N 27 
KMB C9  H92  SING N N 28 
KMB S1  C10  SING N N 29 
KMB C10 C11  DOUB Y N 30 
KMB C10 C15  SING Y N 31 
KMB C11 C12  SING Y N 32 
KMB C11 H11  SING N N 33 
KMB C12 C13  DOUB Y N 34 
KMB C12 H12  SING N N 35 
KMB C13 C14  SING Y N 36 
KMB C13 H13  SING N N 37 
KMB C14 C15  DOUB Y N 38 
KMB C14 H14  SING N N 39 
KMB C15 H15  SING N N 40 
# 
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 
KMB SMILES           ACDLabs              10.04 O=C1c2c(N=C(N1)N)c(cc(c2)CN)CSc3ccccc3                                                                                            
KMB InChI            InChI                1.02b InChI=1/C16H16N4OS/c17-8-10-6-11(9-22-12-4-2-1-3-5-12)14-13(7-10)15(21)20-16(18)19-14/h1-7H,8-9,17H2,(H3,18,19,20,21)/f/h20H,18H2 
KMB InChIKey         InChI                1.02b CBFXRTSHUMEYKQ-VFSNKAIFCL                                                                                                         
KMB SMILES_CANONICAL CACTVS               3.341 NCc1cc(CSc2ccccc2)c3N=C(N)NC(=O)c3c1                                                                                              
KMB SMILES           CACTVS               3.341 NCc1cc(CSc2ccccc2)c3N=C(N)NC(=O)c3c1                                                                                              
KMB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)SCc2cc(cc3c2N=C(NC3=O)N)CN                                                                                              
KMB SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)SCc2cc(cc3c2N=C(NC3=O)N)CN                                                                                              
# 
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 
KMB "SYSTEMATIC NAME" ACDLabs              10.04 2-amino-6-(aminomethyl)-8-[(phenylsulfanyl)methyl]quinazolin-4(3H)-one 
KMB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-amino-6-(aminomethyl)-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one   
# 
