data_N24 # _chem_comp.id N24 _chem_comp.name "(2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H11 Br Cl N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-31 _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 384.675 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N24 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3DXM _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 N24 CAJ CAJ C 0 1 Y N N 13.609 19.504 53.809 -1.700 -0.828 -0.252 CAJ N24 1 N24 CAN CAN C 0 1 Y N N 14.408 19.688 54.951 -2.693 -0.080 0.354 CAN N24 2 N24 BRAR BRAR BR 0 0 N N N 13.616 19.604 56.688 -4.328 0.226 -0.544 BRAR N24 3 N24 CAU CAU C 0 1 Y N N 15.776 19.945 54.787 -2.488 0.445 1.618 CAU N24 4 N24 CAT CAT C 0 1 Y N N 16.330 20.012 53.505 -1.293 0.221 2.274 CAT N24 5 N24 CAS CAS C 0 1 Y N N 15.533 19.822 52.377 -0.301 -0.527 1.667 CAS N24 6 N24 CAF CAF C 0 1 Y N N 14.154 19.571 52.516 -0.504 -1.051 0.405 CAF N24 7 N24 CAB CAB C 0 1 N N S 13.290 19.380 51.292 0.577 -1.867 -0.256 CAB N24 8 N24 SAD SAD S 0 1 N N N 12.216 20.754 50.883 0.916 -3.396 0.705 SAD N24 9 N24 CAH CAH C 0 1 N N N 10.691 19.882 51.030 2.735 -3.309 0.458 CAH N24 10 N24 CAE CAE C 0 1 N N N 11.103 18.439 51.170 2.945 -1.844 0.131 CAE N24 11 N24 OAK OAK O 0 1 N N N 10.254 17.570 51.064 4.042 -1.329 0.181 OAK N24 12 N24 NAA NAA N 0 1 N N N 12.417 18.229 51.404 1.863 -1.156 -0.214 NAA N24 13 N24 CAC CAC C 0 1 Y N N 12.938 16.974 51.479 1.945 0.207 -0.530 CAC N24 14 N24 CAG CAG C 0 1 Y N N 12.496 16.143 52.512 1.934 1.156 0.481 CAG N24 15 N24 CAM CAM C 0 1 Y N N 12.956 14.841 52.640 2.015 2.501 0.168 CAM N24 16 N24 CAO CAO C 0 1 Y N N 13.883 14.371 51.725 2.107 2.902 -1.153 CAO N24 17 N24 CAL CAL C 0 1 Y N N 14.340 15.196 50.689 2.118 1.960 -2.166 CAL N24 18 N24 CAI CAI C 0 1 Y N N 13.872 16.498 50.555 2.043 0.612 -1.859 CAI N24 19 N24 OAQ OAQ O 0 1 N N N 14.356 17.249 49.525 2.060 -0.315 -2.854 OAQ N24 20 N24 CL CL CL 0 0 N N N 12.386 13.786 53.976 2.001 3.689 1.434 CL N24 21 N24 HAJ HAJ H 0 1 N N N 12.554 19.307 53.928 -1.860 -1.241 -1.237 HAJ N24 22 N24 HAU HAU H 0 1 N N N 16.404 20.092 55.653 -3.263 1.030 2.091 HAU N24 23 N24 HAT HAT H 0 1 N N N 17.385 20.213 53.388 -1.133 0.630 3.260 HAT N24 24 N24 HAS HAS H 0 1 N N N 15.975 19.867 51.393 0.634 -0.701 2.180 HAS N24 25 N24 HAB HAB H 0 1 N N N 14.045 19.261 50.501 0.302 -2.111 -1.282 HAB N24 26 N24 HAH HAH H 0 1 N N N 10.120 20.221 51.907 3.264 -3.583 1.370 HAH N24 27 N24 HAHA HAHA H 0 0 N N N 10.029 20.047 50.167 3.043 -3.941 -0.375 HAHA N24 28 N24 HAG HAG H 0 1 N N N 11.781 16.523 53.226 1.861 0.846 1.513 HAG N24 29 N24 HAO HAO H 0 1 N N N 14.256 13.361 51.811 2.169 3.953 -1.394 HAO N24 30 N24 HAL HAL H 0 1 N N N 15.065 14.815 49.985 2.190 2.276 -3.196 HAL N24 31 N24 HOAQ HOAQ H 0 0 N N N 14.469 18.147 49.813 1.184 -0.543 -3.195 HOAQ N24 32 # 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 N24 CAJ CAN DOUB Y N 1 N24 CAJ CAF SING Y N 2 N24 CAN BRAR SING N N 3 N24 CAN CAU SING Y N 4 N24 CAU CAT DOUB Y N 5 N24 CAT CAS SING Y N 6 N24 CAS CAF DOUB Y N 7 N24 CAF CAB SING N N 8 N24 CAB SAD SING N N 9 N24 CAB NAA SING N N 10 N24 SAD CAH SING N N 11 N24 CAH CAE SING N N 12 N24 CAE OAK DOUB N N 13 N24 CAE NAA SING N N 14 N24 NAA CAC SING N N 15 N24 CAC CAG DOUB Y N 16 N24 CAC CAI SING Y N 17 N24 CAG CAM SING Y N 18 N24 CAM CAO DOUB Y N 19 N24 CAM CL SING N N 20 N24 CAO CAL SING Y N 21 N24 CAL CAI DOUB Y N 22 N24 CAI OAQ SING N N 23 N24 CAJ HAJ SING N N 24 N24 CAU HAU SING N N 25 N24 CAT HAT SING N N 26 N24 CAS HAS SING N N 27 N24 CAB HAB SING N N 28 N24 CAH HAH SING N N 29 N24 CAH HAHA SING N N 30 N24 CAG HAG SING N N 31 N24 CAO HAO SING N N 32 N24 CAL HAL SING N N 33 N24 OAQ HOAQ SING N N 34 # 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 N24 SMILES ACDLabs 10.04 "Clc3cc(N2C(=O)CSC2c1cc(Br)ccc1)c(O)cc3" N24 SMILES_CANONICAL CACTVS 3.341 "Oc1ccc(Cl)cc1N2[C@@H](SCC2=O)c3cccc(Br)c3" N24 SMILES CACTVS 3.341 "Oc1ccc(Cl)cc1N2[CH](SCC2=O)c3cccc(Br)c3" N24 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)Br)[C@H]2N(C(=O)CS2)c3cc(ccc3O)Cl" N24 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)Br)C2N(C(=O)CS2)c3cc(ccc3O)Cl" N24 InChI InChI 1.03 "InChI=1S/C15H11BrClNO2S/c16-10-3-1-2-9(6-10)15-18(14(20)8-21-15)12-7-11(17)4-5-13(12)19/h1-7,15,19H,8H2/t15-/m0/s1" N24 InChIKey InChI 1.03 KEGQNJITMFBVAC-HNNXBMFYSA-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 N24 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one" N24 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxy-phenyl)-1,3-thiazolidin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N24 "Create component" 2008-07-31 RCSB N24 "Modify aromatic_flag" 2011-06-04 RCSB N24 "Modify descriptor" 2011-06-04 RCSB #