data_3T0 # _chem_comp.id 3T0 _chem_comp.name "(5Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl)-1,3-thiazolidine-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 Br N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-04 _chem_comp.pdbx_modified_date 2012-05-18 _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 418.304 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3T0 _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 ? _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 3T0 CAA CAA C 0 1 N N N -17.741 22.029 -17.440 -3.243 4.716 -0.435 CAA 3T0 1 3T0 CAB CAB C 0 1 N N N -15.142 20.389 -7.701 7.372 0.774 -2.386 CAB 3T0 2 3T0 OAC OAC O 0 1 N N N -18.708 26.406 -10.338 2.090 -2.784 0.289 OAC 3T0 3 3T0 OAD OAD O 0 1 N N N -19.764 22.448 -12.804 2.044 1.432 1.862 OAD 3T0 4 3T0 BRAE BRAE BR 0 0 N N N -21.458 27.898 -18.752 -4.570 -1.946 -0.369 BRAE 3T0 5 3T0 CAF CAF C 0 1 N N N -19.375 23.998 -14.916 -0.686 1.520 0.731 CAF 3T0 6 3T0 CAG CAG C 0 1 Y N N -16.481 21.216 -9.876 5.894 1.291 -0.434 CAG 3T0 7 3T0 CAH CAH C 0 1 Y N N -17.254 21.864 -7.554 5.965 -0.958 -1.252 CAH 3T0 8 3T0 CAI CAI C 0 1 Y N N -19.487 25.714 -18.904 -4.655 0.888 -0.628 CAI 3T0 9 3T0 CAJ CAJ C 0 1 Y N N -17.565 22.015 -10.488 4.983 0.910 0.534 CAJ 3T0 10 3T0 CAK CAK C 0 1 Y N N -18.379 22.662 -8.160 5.050 -1.337 -0.288 CAK 3T0 11 3T0 CAL CAL C 0 1 Y N N -18.729 24.537 -18.493 -4.156 2.174 -0.554 CAL 3T0 12 3T0 CAM CAM C 0 1 Y N N -20.480 26.029 -16.487 -2.579 0.004 0.182 CAM 3T0 13 3T0 CAN CAN C 0 1 N N N -19.644 23.526 -10.113 3.568 -0.819 1.661 CAN 3T0 14 3T0 OAO OAO O 0 1 N N N -18.071 23.063 -16.594 -2.369 3.656 -0.040 OAO 3T0 15 3T0 SAP SAP S 0 1 N N N -18.626 26.105 -12.991 0.002 -1.123 0.026 SAP 3T0 16 3T0 CAQ CAQ C 0 1 Y N N -16.288 21.143 -8.390 6.383 0.358 -1.328 CAQ 3T0 17 3T0 CAR CAR C 0 1 Y N N -20.390 26.430 -18.010 -3.869 -0.193 -0.261 CAR 3T0 18 3T0 CAS CAS C 0 1 Y N N -18.502 22.744 -9.596 4.561 -0.404 0.607 CAS 3T0 19 3T0 CAT CAT C 0 1 Y N N -19.712 24.806 -16.105 -2.059 1.302 0.261 CAT 3T0 20 3T0 CAU CAU C 0 1 Y N N -18.822 24.103 -17.069 -2.861 2.393 -0.112 CAU 3T0 21 3T0 CAV CAV C 0 1 N N N -18.910 25.691 -11.291 1.614 -1.684 0.501 CAV 3T0 22 3T0 CAW CAW C 0 1 N N N -19.414 23.672 -12.518 1.557 0.473 1.292 CAW 3T0 23 3T0 CAX CAX C 0 1 N N N -19.153 24.585 -13.589 0.205 0.496 0.725 CAX 3T0 24 3T0 NAY NAY N 0 1 N N N -19.314 24.323 -11.288 2.208 -0.669 1.138 NAY 3T0 25 3T0 HAA HAA H 0 1 N N N -17.140 21.286 -16.895 -3.537 4.575 -1.475 HAA 3T0 26 3T0 HAAA HAAA H 0 0 N N N -18.660 21.554 -17.814 -4.130 4.710 0.197 HAAA 3T0 27 3T0 HAAB HAAB H 0 0 N N N -17.160 22.420 -18.288 -2.727 5.670 -0.329 HAAB 3T0 28 3T0 HAB HAB H 0 1 N N N -14.280 21.062 -7.580 8.385 0.666 -2.000 HAB 3T0 29 3T0 HABA HABA H 0 0 N N N -15.475 20.039 -6.713 7.249 0.143 -3.267 HABA 3T0 30 3T0 HABB HABB H 0 0 N N N -14.849 19.526 -8.316 7.196 1.815 -2.658 HABB 3T0 31 3T0 HAF HAF H 0 1 N N N -19.288 22.927 -15.028 -0.385 2.496 1.083 HAF 3T0 32 3T0 HAG HAG H 0 1 N N N -15.808 20.668 -10.519 6.220 2.319 -0.493 HAG 3T0 33 3T0 HAH HAH H 0 1 N N N -17.156 21.822 -6.479 6.347 -1.687 -1.951 HAH 3T0 34 3T0 HAI HAI H 0 1 N N N -19.374 26.072 -19.917 -5.667 0.725 -0.970 HAI 3T0 35 3T0 HAJ HAJ H 0 1 N N N -17.673 22.067 -11.561 4.601 1.640 1.233 HAJ 3T0 36 3T0 HAK HAK H 0 1 N N N -19.089 23.170 -7.524 4.717 -2.364 -0.234 HAK 3T0 37 3T0 HAL HAL H 0 1 N N N -18.118 23.995 -19.200 -4.775 3.011 -0.842 HAL 3T0 38 3T0 HAM HAM H 0 1 N N N -21.056 26.598 -15.772 -1.970 -0.841 0.467 HAM 3T0 39 3T0 HAN HAN H 0 1 N N N -20.445 22.824 -10.388 3.739 -1.861 1.932 HAN 3T0 40 3T0 HANA HANA H 0 0 N N N -19.981 24.208 -9.319 3.690 -0.190 2.543 HANA 3T0 41 # 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 3T0 CAA OAO SING N N 1 3T0 CAA HAA SING N N 2 3T0 CAA HAAA SING N N 3 3T0 CAA HAAB SING N N 4 3T0 CAB HAB SING N N 5 3T0 CAB HABA SING N N 6 3T0 CAB HABB SING N N 7 3T0 OAD CAW DOUB N N 8 3T0 BRAE CAR SING N N 9 3T0 CAF CAX DOUB N Z 10 3T0 CAF HAF SING N N 11 3T0 CAG CAQ SING Y N 12 3T0 CAG HAG SING N N 13 3T0 CAH HAH SING N N 14 3T0 CAI CAL DOUB Y N 15 3T0 CAI CAR SING Y N 16 3T0 CAI HAI SING N N 17 3T0 CAJ CAG DOUB Y N 18 3T0 CAJ CAS SING Y N 19 3T0 CAJ HAJ SING N N 20 3T0 CAK CAH SING Y N 21 3T0 CAK HAK SING N N 22 3T0 CAL CAU SING Y N 23 3T0 CAL HAL SING N N 24 3T0 CAM CAT SING Y N 25 3T0 CAM HAM SING N N 26 3T0 CAN CAS SING N N 27 3T0 CAN HAN SING N N 28 3T0 CAN HANA SING N N 29 3T0 SAP CAV SING N N 30 3T0 CAQ CAB SING N N 31 3T0 CAQ CAH DOUB Y N 32 3T0 CAR CAM DOUB Y N 33 3T0 CAS CAK DOUB Y N 34 3T0 CAT CAF SING N N 35 3T0 CAU OAO SING N N 36 3T0 CAU CAT DOUB Y N 37 3T0 CAV OAC DOUB N N 38 3T0 CAV NAY SING N N 39 3T0 CAW NAY SING N N 40 3T0 CAX SAP SING N N 41 3T0 CAX CAW SING N N 42 3T0 NAY CAN SING N N 43 # 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 3T0 SMILES ACDLabs 12.01 "O=C1S/C(C(=O)N1Cc2ccc(cc2)C)=C\c3cc(Br)ccc3OC" 3T0 InChI InChI 1.03 "InChI=1S/C19H16BrNO3S/c1-12-3-5-13(6-4-12)11-21-18(22)17(25-19(21)23)10-14-9-15(20)7-8-16(14)24-2/h3-10H,11H2,1-2H3/b17-10-" 3T0 InChIKey InChI 1.03 AMLZLORVKZAHOH-YVLHZVERSA-N 3T0 SMILES_CANONICAL CACTVS 3.370 "COc1ccc(Br)cc1\C=C2/SC(=O)N(Cc3ccc(C)cc3)C2=O" 3T0 SMILES CACTVS 3.370 "COc1ccc(Br)cc1C=C2SC(=O)N(Cc3ccc(C)cc3)C2=O" 3T0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1ccc(cc1)CN2C(=O)/C(=C/c3cc(ccc3OC)Br)/SC2=O" 3T0 SMILES "OpenEye OEToolkits" 1.7.2 "Cc1ccc(cc1)CN2C(=O)C(=Cc3cc(ccc3OC)Br)SC2=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 3T0 "SYSTEMATIC NAME" ACDLabs 12.01 "(5Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl)-1,3-thiazolidine-2,4-dione" 3T0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(5Z)-5-[(5-bromanyl-2-methoxy-phenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3T0 "Create component" 2011-08-04 RCSB #