data_DLR # _chem_comp.id DLR _chem_comp.name "(2R)-3-benzyl-2-(1H-indazol-5-yl)-1,3-thiazolidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-29 _chem_comp.pdbx_modified_date 2015-10-02 _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 309.386 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DLR _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 5AG5 _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 DLR CAJ CAJ C 0 1 Y N N 27.938 5.875 12.872 -2.092 -0.075 -1.069 CAJ DLR 1 DLR CAS CAS C 0 1 Y N N 28.564 7.098 12.569 -3.299 -0.575 -0.567 CAS DLR 2 DLR CAI CAI C 0 1 Y N N 28.565 7.906 11.482 -4.475 -1.188 -1.176 CAI DLR 3 DLR NAM NAM N 0 1 Y N N 29.340 8.977 11.727 -5.318 -1.467 -0.223 NAM DLR 4 DLR NAN NAN N 0 1 Y N N 29.813 8.882 12.876 -4.789 -1.080 1.013 NAN DLR 5 DLR CAT CAT C 0 1 Y N N 29.387 7.732 13.486 -3.549 -0.530 0.818 CAT DLR 6 DLR CAH CAH C 0 1 Y N N 29.612 7.154 14.763 -2.589 0.012 1.669 CAH DLR 7 DLR CAG CAG C 0 1 Y N N 29.015 5.917 15.092 -1.419 0.493 1.156 CAG DLR 8 DLR CAR CAR C 0 1 Y N N 28.161 5.289 14.150 -1.170 0.449 -0.211 CAR DLR 9 DLR CAU CAU C 0 1 N N R 27.520 3.912 14.438 0.130 0.987 -0.750 CAU DLR 10 DLR SAO SAO S 0 1 N N N 28.888 2.670 14.419 -0.014 2.781 -1.121 SAO DLR 11 DLR CAK CAK C 0 1 N N N 28.498 1.882 16.007 1.666 3.182 -0.492 CAK DLR 12 DLR CAP CAP C 0 1 N N N 27.413 2.799 16.568 1.953 2.011 0.426 CAP DLR 13 DLR OAA OAA O 0 1 N N N 26.904 2.614 17.654 2.843 2.047 1.250 OAA DLR 14 DLR NAV NAV N 0 1 N N N 26.916 3.769 15.790 1.178 0.943 0.280 NAV DLR 15 DLR CAL CAL C 0 1 N N N 25.755 4.567 16.218 1.361 -0.244 1.120 CAL DLR 16 DLR CAQ CAQ C 0 1 Y N N 26.171 5.935 16.724 2.336 -1.183 0.457 CAQ DLR 17 DLR CAE CAE C 0 1 Y N N 25.641 7.079 16.097 3.689 -1.073 0.719 CAE DLR 18 DLR CAC CAC C 0 1 Y N N 26.027 8.337 16.543 4.583 -1.934 0.111 CAC DLR 19 DLR CAB CAB C 0 1 Y N N 26.940 8.453 17.604 4.124 -2.905 -0.759 CAB DLR 20 DLR CAD CAD C 0 1 Y N N 27.470 7.292 18.209 2.771 -3.016 -1.020 CAD DLR 21 DLR CAF CAF C 0 1 Y N N 27.080 6.014 17.782 1.877 -2.157 -0.409 CAF DLR 22 DLR HAJ HAJ H 0 1 N N N 27.300 5.390 12.148 -1.890 -0.109 -2.129 HAJ DLR 23 DLR HAI HAI H 0 1 N N N 28.028 7.719 10.564 -4.621 -1.376 -2.230 HAI DLR 24 DLR HAN HAN H 0 1 N N N 30.422 9.555 13.296 -5.230 -1.185 1.871 HAN DLR 25 DLR HAH HAH H 0 1 N N N 30.239 7.660 15.482 -2.770 0.051 2.733 HAH DLR 26 DLR HAG HAG H 0 1 N N N 29.207 5.455 16.049 -0.677 0.912 1.819 HAG DLR 27 DLR HAU HAU H 0 1 N N N 26.812 3.634 13.643 0.435 0.434 -1.638 HAU DLR 28 DLR HAK1 HAK1 H 0 0 N N N 28.119 0.859 15.862 2.387 3.221 -1.308 HAK1 DLR 29 DLR HAK2 HAK2 H 0 0 N N N 29.378 1.857 16.666 1.658 4.119 0.066 HAK2 DLR 30 DLR HAL1 HAL1 H 0 0 N N N 25.075 4.695 15.363 1.750 0.056 2.093 HAL1 DLR 31 DLR HAL2 HAL2 H 0 0 N N N 25.233 4.032 17.025 0.403 -0.747 1.251 HAL2 DLR 32 DLR HAE HAE H 0 1 N N N 24.943 6.980 15.279 4.047 -0.314 1.399 HAE DLR 33 DLR HAF HAF H 0 1 N N N 27.468 5.124 18.254 0.819 -2.246 -0.611 HAF DLR 34 DLR HAC HAC H 0 1 N N N 25.626 9.224 16.075 5.640 -1.847 0.316 HAC DLR 35 DLR HAB HAB H 0 1 N N N 27.237 9.430 17.957 4.823 -3.578 -1.234 HAB DLR 36 DLR HAD HAD H 0 1 N N N 28.186 7.390 19.012 2.413 -3.774 -1.700 HAD DLR 37 # 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 DLR CAJ CAS SING Y N 1 DLR CAJ CAR DOUB Y N 2 DLR CAS CAI SING Y N 3 DLR CAS CAT DOUB Y N 4 DLR CAI NAM DOUB Y N 5 DLR NAM NAN SING Y N 6 DLR NAN CAT SING Y N 7 DLR CAT CAH SING Y N 8 DLR CAH CAG DOUB Y N 9 DLR CAG CAR SING Y N 10 DLR CAR CAU SING N N 11 DLR CAU SAO SING N N 12 DLR CAU NAV SING N N 13 DLR SAO CAK SING N N 14 DLR CAK CAP SING N N 15 DLR CAP OAA DOUB N N 16 DLR CAP NAV SING N N 17 DLR NAV CAL SING N N 18 DLR CAL CAQ SING N N 19 DLR CAQ CAE SING Y N 20 DLR CAQ CAF DOUB Y N 21 DLR CAE CAC DOUB Y N 22 DLR CAC CAB SING Y N 23 DLR CAB CAD DOUB Y N 24 DLR CAD CAF SING Y N 25 DLR CAJ HAJ SING N N 26 DLR CAI HAI SING N N 27 DLR NAN HAN SING N N 28 DLR CAH HAH SING N N 29 DLR CAG HAG SING N N 30 DLR CAU HAU SING N N 31 DLR CAK HAK1 SING N N 32 DLR CAK HAK2 SING N N 33 DLR CAL HAL1 SING N N 34 DLR CAL HAL2 SING N N 35 DLR CAE HAE SING N N 36 DLR CAF HAF SING N N 37 DLR CAC HAC SING N N 38 DLR CAB HAB SING N N 39 DLR CAD HAD SING N N 40 # 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 DLR SMILES ACDLabs 12.01 "O=C2N(Cc1ccccc1)C(SC2)c4ccc3nncc3c4" DLR InChI InChI 1.03 "InChI=1S/C17H15N3OS/c21-16-11-22-17(20(16)10-12-4-2-1-3-5-12)13-6-7-15-14(8-13)9-18-19-15/h1-9,17H,10-11H2,(H,18,19)/t17-/m1/s1" DLR InChIKey InChI 1.03 UIFSOMZAJQOGHJ-QGZVFWFLSA-N DLR SMILES_CANONICAL CACTVS 3.385 "O=C1CS[C@@H](N1Cc2ccccc2)c3ccc4[nH]ncc4c3" DLR SMILES CACTVS 3.385 "O=C1CS[CH](N1Cc2ccccc2)c3ccc4[nH]ncc4c3" DLR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CN2[C@H](SCC2=O)c3ccc4c(c3)cn[nH]4" DLR SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CN2C(SCC2=O)c3ccc4c(c3)cn[nH]4" # 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 DLR "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-3-benzyl-2-(1H-indazol-5-yl)-1,3-thiazolidin-4-one" DLR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-(1H-indazol-5-yl)-3-(phenylmethyl)-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 DLR "Create component" 2015-01-29 EBI DLR "Initial release" 2015-10-07 RCSB #