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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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/fC16H12ClFN3OS/h20-21H/q+1 
BRQ InChIKey         InChI                1.02b WWGPTHOMFHDEEC-OOYBHVKKCW                                                                                                                      
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                                                                                                
# 
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 
# 
