data_BRQ # _chem_comp.id BRQ _chem_comp.name "{[4-AMINO-2-(3-CHLOROANILINO)-1,3-THIAZOL-5-YL](4-FLUOROPHENYL)METHANONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 Cl F N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2006-07-26 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 348.802 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BRQ _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 2IZS _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 BRQ CAL CAL C 0 1 Y N N 33.912 -18.952 28.472 -4.487 1.720 -4.187 CAL BRQ 1 BRQ CAS CAS C 0 1 Y N N 33.652 -20.222 27.999 -5.333 1.965 -5.269 CAS BRQ 2 BRQ CL CL CL 0 0 N N N 32.127 -20.981 28.356 -6.548 3.178 -5.156 CL BRQ 3 BRQ CAF CAF C 0 1 Y N N 34.608 -20.860 27.232 -5.193 1.226 -6.445 CAF BRQ 4 BRQ CAE CAE C 0 1 Y N N 35.833 -20.274 26.937 -4.207 0.243 -6.537 CAE BRQ 5 BRQ CAI CAI C 0 1 Y N N 36.097 -19.005 27.427 -3.362 -0.001 -5.455 CAI BRQ 6 BRQ CAT CAT C 0 1 Y N N 35.124 -18.353 28.177 -3.568 0.757 -4.365 CAT BRQ 7 BRQ NAN NAN N 0 1 N N N 35.321 -17.159 28.664 -2.680 0.500 -3.229 NAN BRQ 8 BRQ CAV CAV C 0 1 Y N N 35.866 -16.163 27.999 -1.428 0.074 -3.093 CAV BRQ 9 BRQ SAO SAO S 0 1 Y N N 36.464 -16.176 26.338 -0.643 -0.131 -1.587 SAO BRQ 10 BRQ NAM NAM N 1 1 Y N N 36.047 -14.984 28.612 -0.632 -0.243 -4.091 NAM BRQ 11 BRQ CAR CAR C 0 1 Y N N 36.609 -14.093 27.796 0.628 -0.661 -3.724 CAR BRQ 12 BRQ NAA NAA N 0 1 N N N 36.833 -12.885 28.241 1.573 -1.025 -4.620 NAA BRQ 13 BRQ CAW CAW C 0 1 Y N N 36.903 -14.561 26.486 0.745 -0.644 -2.398 CAW BRQ 14 BRQ CAP CAP C 0 1 N N N 37.623 -13.768 25.389 1.929 -1.015 -1.566 CAP BRQ 15 BRQ OAB OAB O 0 1 N N N 38.020 -12.622 25.585 2.949 -1.391 -2.163 OAB BRQ 16 BRQ CAU CAU C 0 1 Y N N 37.937 -14.468 24.083 1.914 -0.947 -0.113 CAU BRQ 17 BRQ CAJ CAJ C 0 1 Y N N 36.922 -15.136 23.378 1.514 -2.056 0.633 CAJ BRQ 18 BRQ CAG CAG C 0 1 Y N N 37.230 -15.781 22.190 1.500 -1.990 2.026 CAG BRQ 19 BRQ CAQ CAQ C 0 1 Y N N 38.536 -15.723 21.699 1.886 -0.816 2.673 CAQ BRQ 20 BRQ F F F 0 1 N N N 38.815 -16.335 20.536 1.872 -0.753 4.011 F BRQ 21 BRQ CAH CAH C 0 1 Y N N 39.539 -15.042 22.389 2.286 0.292 1.927 CAH BRQ 22 BRQ CAK CAK C 0 1 Y N N 39.248 -14.422 23.591 2.300 0.227 0.534 CAK BRQ 23 BRQ HAL HAL H 0 1 N N N 33.161 -18.420 29.079 -4.591 2.294 -3.269 HAL BRQ 24 BRQ HAF HAF H 0 1 N N N 34.391 -21.868 26.841 -5.844 1.406 -7.296 HAF BRQ 25 BRQ HAE HAE H 0 1 N N N 36.580 -20.808 26.326 -4.099 -0.333 -7.452 HAE BRQ 26 BRQ HAI HAI H 0 1 N N N 37.066 -18.518 27.225 -2.597 -0.769 -5.536 HAI BRQ 27 BRQ HAM HAM H 0 1 N N N 35.787 -14.793 29.580 -0.956 -0.173 -5.054 HAM BRQ 28 BRQ H1 1H H 0 1 N N N 37.263 -12.203 27.616 2.040 -1.942 -4.579 H1 BRQ 29 BRQ H2 2H H 0 1 N N N 36.622 -12.549 29.181 1.938 -0.370 -5.325 H2 BRQ 30 BRQ HAJ HAJ H 0 1 N N N 35.890 -15.147 23.766 1.212 -2.975 0.139 HAJ BRQ 31 BRQ HAK HAK H 0 1 N N N 40.038 -13.898 24.155 2.612 1.097 -0.038 HAK BRQ 32 BRQ HAG HAG H 0 1 N N N 36.451 -16.334 21.638 1.188 -2.853 2.608 HAG BRQ 33 BRQ HAH HAH H 0 1 N N N 40.561 -14.998 21.977 2.586 1.206 2.431 HAH BRQ 34 BRQ HAN HAN H 0 1 N N N 35.038 -16.989 29.608 -3.217 0.723 -2.354 HAN BRQ 35 # 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 BRQ CAL CAS SING Y N 1 BRQ CAL CAT DOUB Y N 2 BRQ CAL HAL SING N N 3 BRQ CAS CL SING N N 4 BRQ CAS CAF DOUB Y N 5 BRQ CAF CAE SING Y N 6 BRQ CAF HAF SING N N 7 BRQ CAE CAI DOUB Y N 8 BRQ CAE HAE SING N N 9 BRQ CAI CAT SING Y N 10 BRQ CAI HAI SING N N 11 BRQ CAT NAN SING N N 12 BRQ NAN CAV SING N N 13 BRQ NAN HAN SING N N 14 BRQ CAV SAO SING Y N 15 BRQ CAV NAM DOUB Y N 16 BRQ SAO CAW SING Y N 17 BRQ NAM CAR SING Y N 18 BRQ NAM HAM SING N N 19 BRQ CAR NAA SING N N 20 BRQ CAR CAW DOUB Y N 21 BRQ NAA H1 SING N N 22 BRQ NAA H2 SING N N 23 BRQ CAW CAP SING N N 24 BRQ CAP OAB DOUB N N 25 BRQ CAP CAU SING N N 26 BRQ CAU CAJ SING Y N 27 BRQ CAU CAK DOUB Y N 28 BRQ CAJ CAG DOUB Y N 29 BRQ CAJ HAJ SING N N 30 BRQ CAG CAQ SING Y N 31 BRQ CAG HAG SING N N 32 BRQ CAQ F SING N N 33 BRQ CAQ CAH DOUB Y N 34 BRQ CAH CAK SING Y N 35 BRQ CAH HAH SING N N 36 BRQ CAK HAK SING N N 37 # 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 BRQ SMILES ACDLabs 10.04 "Fc1ccc(cc1)C(=O)c3sc(Nc2cc(Cl)ccc2)[nH+]c3N" BRQ SMILES_CANONICAL CACTVS 3.341 "Nc1[nH+]c(Nc2cccc(Cl)c2)sc1C(=O)c3ccc(F)cc3" BRQ SMILES CACTVS 3.341 "Nc1[nH+]c(Nc2cccc(Cl)c2)sc1C(=O)c3ccc(F)cc3" BRQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)Cl)Nc2[nH+]c(c(s2)C(=O)c3ccc(cc3)F)N" BRQ SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)Cl)Nc2[nH+]c(c(s2)C(=O)c3ccc(cc3)F)N" BRQ InChI InChI 1.03 "InChI=1S/C16H11ClFN3OS/c17-10-2-1-3-12(8-10)20-16-21-15(19)14(23-16)13(22)9-4-6-11(18)7-5-9/h1-8H,19H2,(H,20,21)/p+1" BRQ InChIKey InChI 1.03 WWGPTHOMFHDEEC-UHFFFAOYSA-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 BRQ "SYSTEMATIC NAME" ACDLabs 10.04 "4-amino-2-[(3-chlorophenyl)amino]-5-[(4-fluorophenyl)carbonyl]-1,3-thiazol-3-ium" BRQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[4-amino-2-[(3-chlorophenyl)amino]-1,3-thiazol-3-ium-5-yl]-(4-fluorophenyl)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 BRQ "Create component" 2006-07-26 RCSB BRQ "Modify descriptor" 2011-06-04 RCSB #