data_5PE # _chem_comp.id 5PE _chem_comp.name "(2R)-2-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 N2 O3 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 316.375 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5PE _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 5AG6 _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 5PE CAA CAA C 0 1 N N N 30.989 7.952 15.451 4.065 1.354 -2.303 CAA 5PE 1 5PE OAN OAN O 0 1 N N N 30.355 8.368 14.185 4.289 1.250 -0.896 OAN 5PE 2 5PE CAT CAT C 0 1 Y N N 29.316 7.579 13.661 3.315 0.653 -0.158 CAT 5PE 3 5PE CAJ CAJ C 0 1 Y N N 28.978 6.312 14.174 2.169 0.178 -0.776 CAJ 5PE 4 5PE CAR CAR C 0 1 Y N N 28.588 8.058 12.567 3.469 0.512 1.217 CAR 5PE 5 5PE OAC OAC O 0 1 N N N 28.901 9.310 12.093 4.594 0.972 1.827 OAC 5PE 6 5PE CAH CAH C 0 1 Y N N 27.516 7.303 12.009 2.473 -0.096 1.965 CAH 5PE 7 5PE CAI CAI C 0 1 Y N N 27.188 6.032 12.534 1.330 -0.563 1.343 CAI 5PE 8 5PE CAS CAS C 0 1 Y N N 27.922 5.533 13.620 1.179 -0.429 -0.024 CAS 5PE 9 5PE CAU CAU C 0 1 N N R 27.560 4.140 14.213 -0.067 -0.944 -0.698 CAU 5PE 10 5PE SAO SAO S 0 1 N N N 29.000 2.998 14.302 0.139 -2.704 -1.183 SAO 5PE 11 5PE CAK CAK C 0 1 N N N 28.547 2.157 15.822 -1.575 -3.172 -0.712 CAK 5PE 12 5PE CAP CAP C 0 1 N N N 27.471 3.151 16.386 -1.952 -2.075 0.262 CAP 5PE 13 5PE OAB OAB O 0 1 N N N 27.063 3.000 17.525 -2.900 -2.182 1.011 OAB 5PE 14 5PE NAV NAV N 0 1 N N N 27.099 4.232 15.628 -1.189 -0.988 0.251 NAV 5PE 15 5PE CAL CAL C 0 1 N N N 25.978 5.078 16.014 -1.457 0.132 1.156 CAL 5PE 16 5PE CAQ CAQ C 0 1 Y N N 26.331 6.380 16.706 -2.397 1.103 0.490 CAQ 5PE 17 5PE CAG CAG C 0 1 Y N N 27.331 6.442 17.668 -3.756 1.012 0.729 CAG 5PE 18 5PE CAE CAE C 0 1 Y N N 27.598 7.686 18.279 -4.612 1.910 0.111 CAE 5PE 19 5PE CAD CAD C 0 1 Y N N 26.902 8.823 17.892 -4.068 2.871 -0.727 CAD 5PE 20 5PE CAF CAF C 0 1 Y N N 25.921 8.678 16.908 -2.700 2.901 -0.919 CAF 5PE 21 5PE NAM NAM N 0 1 Y N N 25.670 7.500 16.336 -1.914 2.033 -0.310 NAM 5PE 22 5PE HAA1 HAA1 H 0 0 N N N 31.777 8.671 15.721 4.916 1.848 -2.771 HAA1 5PE 23 5PE HAA2 HAA2 H 0 0 N N N 30.231 7.922 16.248 3.946 0.356 -2.727 HAA2 5PE 24 5PE HAA3 HAA3 H 0 0 N N N 31.432 6.952 15.328 3.161 1.936 -2.486 HAA3 5PE 25 5PE HAJ HAJ H 0 1 N N N 29.535 5.920 15.012 2.048 0.282 -1.844 HAJ 5PE 26 5PE HAC HAC H 0 1 N N N 28.341 9.519 11.355 4.532 1.890 2.127 HAC 5PE 27 5PE HAH HAH H 0 1 N N N 26.951 7.704 11.180 2.591 -0.207 3.033 HAH 5PE 28 5PE HAI HAI H 0 1 N N N 26.383 5.453 12.105 0.555 -1.037 1.927 HAI 5PE 29 5PE HAU HAU H 0 1 N N N 26.803 3.649 13.584 -0.315 -0.332 -1.565 HAU 5PE 30 5PE HAK1 HAK1 H 0 0 N N N 28.119 1.163 15.625 -2.233 -3.163 -1.582 HAK1 5PE 31 5PE HAK2 HAK2 H 0 0 N N N 29.405 2.058 16.503 -1.591 -4.147 -0.224 HAK2 5PE 32 5PE HAL1 HAL1 H 0 0 N N N 25.414 5.324 15.103 -1.911 -0.243 2.073 HAL1 5PE 33 5PE HAL2 HAL2 H 0 0 N N N 25.339 4.498 16.696 -0.521 0.638 1.395 HAL2 5PE 34 5PE HAG HAG H 0 1 N N N 27.891 5.560 17.942 -4.145 0.250 1.388 HAG 5PE 35 5PE HAE HAE H 0 1 N N N 28.349 7.754 19.053 -5.678 1.862 0.279 HAE 5PE 36 5PE HAD HAD H 0 1 N N N 27.111 9.785 18.336 -4.705 3.586 -1.225 HAD 5PE 37 5PE HAF HAF H 0 1 N N N 25.351 9.543 16.603 -2.268 3.646 -1.570 HAF 5PE 38 # 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 5PE CAA OAN SING N N 1 5PE OAN CAT SING N N 2 5PE CAT CAJ SING Y N 3 5PE CAT CAR DOUB Y N 4 5PE CAJ CAS DOUB Y N 5 5PE CAR OAC SING N N 6 5PE CAR CAH SING Y N 7 5PE CAH CAI DOUB Y N 8 5PE CAI CAS SING Y N 9 5PE CAS CAU SING N N 10 5PE CAU SAO SING N N 11 5PE CAU NAV SING N N 12 5PE SAO CAK SING N N 13 5PE CAK CAP SING N N 14 5PE CAP OAB DOUB N N 15 5PE CAP NAV SING N N 16 5PE NAV CAL SING N N 17 5PE CAL CAQ SING N N 18 5PE CAQ CAG SING Y N 19 5PE CAQ NAM DOUB Y N 20 5PE CAG CAE DOUB Y N 21 5PE CAE CAD SING Y N 22 5PE CAD CAF DOUB Y N 23 5PE CAF NAM SING Y N 24 5PE CAA HAA1 SING N N 25 5PE CAA HAA2 SING N N 26 5PE CAA HAA3 SING N N 27 5PE CAJ HAJ SING N N 28 5PE OAC HAC SING N N 29 5PE CAH HAH SING N N 30 5PE CAI HAI SING N N 31 5PE CAU HAU SING N N 32 5PE CAK HAK1 SING N N 33 5PE CAK HAK2 SING N N 34 5PE CAL HAL1 SING N N 35 5PE CAL HAL2 SING N N 36 5PE CAG HAG SING N N 37 5PE CAE HAE SING N N 38 5PE CAD HAD SING N N 39 5PE CAF HAF 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 5PE SMILES ACDLabs 12.01 "O=C2N(Cc1ncccc1)C(SC2)c3ccc(O)c(OC)c3" 5PE InChI InChI 1.03 "InChI=1S/C16H16N2O3S/c1-21-14-8-11(5-6-13(14)19)16-18(15(20)10-22-16)9-12-4-2-3-7-17-12/h2-8,16,19H,9-10H2,1H3/t16-/m1/s1" 5PE InChIKey InChI 1.03 HHJAKBZAUFYRBJ-MRXNPFEDSA-N 5PE SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1O)[C@H]2SCC(=O)N2Cc3ccccn3" 5PE SMILES CACTVS 3.385 "COc1cc(ccc1O)[CH]2SCC(=O)N2Cc3ccccn3" 5PE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc(ccc1O)[C@@H]2N(C(=O)CS2)Cc3ccccn3" 5PE SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc(ccc1O)C2N(C(=O)CS2)Cc3ccccn3" # 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 5PE "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-4-one" 5PE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-(3-methoxy-4-oxidanyl-phenyl)-3-(pyridin-2-ylmethyl)-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 5PE "Create component" 2015-01-29 EBI 5PE "Initial release" 2015-10-07 RCSB #