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 #