data_BRK
# 
_chem_comp.id                                    BRK 
_chem_comp.name                                  "{(2Z)-4-AMINO-2-[(4-METHOXYPHENYL)IMINO]-2,3-DIHYDRO-1,3-THIAZOL-5-YL}(4-METHOXYPHENYL)METHANONE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H17 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-07-26 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        355.411 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BRK 
_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        2IZR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
BRK CAB  CAB  C 0 1 N N N 9.799  31.963 20.155 2.824  4.560  -0.600 CAB  BRK 1  
BRK OAP  OAP  O 0 1 N N N 10.895 32.485 20.928 4.013  3.878  -0.197 OAP  BRK 2  
BRK CAU  CAU  C 0 1 Y N N 10.565 33.097 22.126 3.699  2.560  -0.111 CAU  BRK 3  
BRK CAJ  CAJ  C 0 1 Y N N 11.574 33.768 22.804 4.670  1.639  0.265  CAJ  BRK 4  
BRK CAL  CAL  C 0 1 Y N N 11.339 34.412 24.015 4.356  0.301  0.354  CAL  BRK 5  
BRK CAI  CAI  C 0 1 Y N N 9.288  33.052 22.680 2.408  2.134  -0.398 CAI  BRK 6  
BRK CAK  CAK  C 0 1 Y N N 9.026  33.685 23.902 2.087  0.797  -0.317 CAK  BRK 7  
BRK CAW  CAW  C 0 1 Y N N 10.058 34.357 24.568 3.059  -0.130 0.066  CAW  BRK 8  
BRK CAR  CAR  C 0 1 N N N 9.831  35.077 25.887 2.717  -1.565 0.161  CAR  BRK 9  
BRK OAD  OAD  O 0 1 N N N 10.352 36.173 26.120 3.600  -2.393 0.313  OAD  BRK 10 
BRK CAY  CAY  C 0 1 Y N N 9.065  34.358 26.958 1.373  -1.976 0.076  CAY  BRK 11 
BRK SAQ  SAQ  S 0 1 Y N N 8.526  32.735 26.848 -0.109 -0.980 0.042  SAQ  BRK 12 
BRK CAV  CAV  C 0 1 Y N N 8.759  34.889 28.215 0.854  -3.259 -0.009 CAV  BRK 13 
BRK NAC  NAC  N 0 1 N N N 9.049  36.140 28.611 1.691  -4.350 -0.019 NAC  BRK 14 
BRK NAM  NAM  N 0 1 Y N N 8.140  34.021 29.044 -0.479 -3.421 -0.082 NAM  BRK 15 
BRK CAX  CAX  C 0 1 Y N N 7.931  32.794 28.493 -1.296 -2.310 -0.070 CAX  BRK 16 
BRK NAN  NAN  N 0 1 N N N 7.299  31.837 29.103 -2.610 -2.246 -0.132 NAN  BRK 17 
BRK CAS  CAS  C 0 1 Y N N 7.067  30.600 28.589 -3.238 -1.029 -0.106 CAS  BRK 18 
BRK CAE  CAE  C 0 1 Y N N 5.798  30.031 28.727 -4.276 -0.757 -1.001 CAE  BRK 19 
BRK CAG  CAG  C 0 1 Y N N 5.514  28.756 28.238 -4.906 0.470  -0.970 CAG  BRK 20 
BRK CAT  CAT  C 0 1 Y N N 6.527  28.018 27.623 -4.510 1.433  -0.053 CAT  BRK 21 
BRK OAO  OAO  O 0 1 N N N 6.303  26.752 27.128 -5.134 2.641  -0.027 OAO  BRK 22 
BRK CAA  CAA  C 0 1 N N N 5.021  26.587 26.497 -4.513 3.404  1.009  CAA  BRK 23 
BRK CAH  CAH  C 0 1 Y N N 7.796  28.569 27.507 -3.476 1.169  0.834  CAH  BRK 24 
BRK CAF  CAF  C 0 1 Y N N 8.065  29.846 28.002 -2.844 -0.057 0.815  CAF  BRK 25 
BRK HAB1 1HAB H 0 0 N N N 10.085 30.993 19.722 2.494  4.176  -1.565 HAB1 BRK 26 
BRK HAB2 2HAB H 0 0 N N N 9.553  32.667 19.347 2.042  4.396  0.142  HAB2 BRK 27 
BRK HAB3 3HAB H 0 0 N N N 8.922  31.830 20.805 3.028  5.627  -0.683 HAB3 BRK 28 
BRK HAJ  HAJ  H 0 1 N N N 12.567 33.791 22.380 5.673  1.974  0.487  HAJ  BRK 29 
BRK HAL  HAL  H 0 1 N N N 12.133 34.944 24.518 5.111  -0.413 0.647  HAL  BRK 30 
BRK HAI  HAI  H 0 1 N N N 8.497  32.527 22.166 1.656  2.852  -0.690 HAI  BRK 31 
BRK HAK  HAK  H 0 1 N N N 8.034  33.655 24.328 1.083  0.467  -0.540 HAK  BRK 32 
BRK HAC1 1HAC H 0 0 N N N 9.918  36.424 28.207 1.320  -5.246 -0.006 HAC1 BRK 33 
BRK HAC2 2HAC H 0 0 N N N 9.121  36.166 29.608 2.653  -4.224 -0.038 HAC2 BRK 34 
BRK HAM  HAM  H 0 1 N N N 7.861  34.257 29.975 -0.862 -4.310 -0.142 HAM  BRK 35 
BRK HAE  HAE  H 0 1 N N N 5.020  30.591 29.224 -4.584 -1.506 -1.715 HAE  BRK 36 
BRK HAG  HAG  H 0 1 N N N 4.520  28.344 28.334 -5.708 0.681  -1.662 HAG  BRK 37 
BRK HAA1 1HAA H 0 0 N N N 5.016  25.653 25.917 -4.983 4.386  1.068  HAA1 BRK 38 
BRK HAA2 2HAA H 0 0 N N N 4.831  27.437 25.825 -4.631 2.888  1.962  HAA2 BRK 39 
BRK HAA3 3HAA H 0 0 N N N 4.236  26.545 27.266 -3.452 3.522  0.788  HAA3 BRK 40 
BRK HAH  HAH  H 0 1 N N N 8.583  28.004 27.029 -3.171 1.922  1.546  HAH  BRK 41 
BRK HAF  HAF  H 0 1 N N N 9.064  30.249 27.925 -2.042 -0.262 1.509  HAF  BRK 42 
# 
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 
BRK CAB OAP  SING N N 1  
BRK CAB HAB1 SING N N 2  
BRK CAB HAB2 SING N N 3  
BRK CAB HAB3 SING N N 4  
BRK OAP CAU  SING N N 5  
BRK CAU CAJ  DOUB Y N 6  
BRK CAU CAI  SING Y N 7  
BRK CAJ CAL  SING Y N 8  
BRK CAJ HAJ  SING N N 9  
BRK CAL CAW  DOUB Y N 10 
BRK CAL HAL  SING N N 11 
BRK CAI CAK  DOUB Y N 12 
BRK CAI HAI  SING N N 13 
BRK CAK CAW  SING Y N 14 
BRK CAK HAK  SING N N 15 
BRK CAW CAR  SING N N 16 
BRK CAR OAD  DOUB N N 17 
BRK CAR CAY  SING N N 18 
BRK CAY SAQ  SING Y N 19 
BRK CAY CAV  DOUB Y N 20 
BRK SAQ CAX  SING Y N 21 
BRK CAV NAC  SING N N 22 
BRK CAV NAM  SING Y N 23 
BRK NAC HAC1 SING N N 24 
BRK NAC HAC2 SING N N 25 
BRK NAM CAX  SING Y N 26 
BRK NAM HAM  SING N N 27 
BRK CAX NAN  DOUB N Z 28 
BRK NAN CAS  SING N N 29 
BRK CAS CAE  DOUB Y N 30 
BRK CAS CAF  SING Y N 31 
BRK CAE CAG  SING Y N 32 
BRK CAE HAE  SING N N 33 
BRK CAG CAT  DOUB Y N 34 
BRK CAG HAG  SING N N 35 
BRK CAT OAO  SING N N 36 
BRK CAT CAH  SING Y N 37 
BRK OAO CAA  SING N N 38 
BRK CAA HAA1 SING N N 39 
BRK CAA HAA2 SING N N 40 
BRK CAA HAA3 SING N N 41 
BRK CAH CAF  DOUB Y N 42 
BRK CAH HAH  SING N N 43 
BRK CAF HAF  SING N N 44 
# 
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 
BRK SMILES           ACDLabs              10.04 "O=C(C=2S/C(=N\c1ccc(OC)cc1)NC=2N)c3ccc(OC)cc3"                                                                                
BRK SMILES_CANONICAL CACTVS               3.341 "COc1ccc(cc1)N=C2NC(=C(S2)C(=O)c3ccc(OC)cc3)N"                                                                                 
BRK SMILES           CACTVS               3.341 "COc1ccc(cc1)N=C2NC(=C(S2)C(=O)c3ccc(OC)cc3)N"                                                                                 
BRK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)C(=O)C2=C(N/C(=N/c3ccc(cc3)OC)/S2)N"                                                                              
BRK SMILES           "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)C(=O)C2=C(NC(=Nc3ccc(cc3)OC)S2)N"                                                                                 
BRK InChI            InChI                1.03  "InChI=1S/C18H17N3O3S/c1-23-13-7-3-11(4-8-13)15(22)16-17(19)21-18(25-16)20-12-5-9-14(24-2)10-6-12/h3-10H,19H2,1-2H3,(H,20,21)" 
BRK InChIKey         InChI                1.03  XQKUGFIWKSKCDL-UHFFFAOYSA-N                                                                                                    
# 
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 
BRK "SYSTEMATIC NAME" ACDLabs              10.04 "{(2Z)-4-amino-2-[(4-methoxyphenyl)imino]-2,3-dihydro-1,3-thiazol-5-yl}(4-methoxyphenyl)methanone" 
BRK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2Z)-4-amino-2-(4-methoxyphenyl)imino-3H-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone"           
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BRK "Create component"  2006-07-26 EBI  
BRK "Modify descriptor" 2011-06-04 RCSB 
# 
