data_N8N # _chem_comp.id N8N _chem_comp.name "(2S)-3-(3-chlorophenyl)-2-(pyridin-2-yl)-1,3-thiazolidin-4-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 Cl N2 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 290.768 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N8N _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 5AG4 _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 N8N CAJ CAJ C 0 1 Y N N 25.754 5.800 14.543 -1.687 -0.505 0.589 CAJ N8N 1 N8N CAO CAO C 0 1 Y N N 25.795 5.749 13.146 -2.930 -0.045 0.193 CAO N8N 2 N8N CL CL CL 0 0 N N N 24.623 4.795 12.298 -4.180 0.199 1.373 CL N8N 3 N8N CAG CAG C 0 1 Y N N 26.780 6.447 12.446 -3.177 0.221 -1.142 CAG N8N 4 N8N CAE CAE C 0 1 Y N N 27.717 7.216 13.150 -2.183 0.027 -2.084 CAE N8N 5 N8N CAH CAH C 0 1 Y N N 27.678 7.250 14.549 -0.941 -0.433 -1.695 CAH N8N 6 N8N CAP CAP C 0 1 Y N N 26.665 6.577 15.251 -0.688 -0.700 -0.355 CAP N8N 7 N8N NAS NAS N 0 1 N N N 26.657 6.575 16.595 0.570 -1.165 0.041 NAS N8N 8 N8N CAN CAN C 0 1 N N N 25.590 6.718 17.416 1.007 -2.362 -0.334 CAN N8N 9 N8N OAA OAA O 0 1 N N N 24.456 7.016 17.035 0.337 -3.099 -1.025 OAA N8N 10 N8N CAK CAK C 0 1 N N N 25.878 6.547 18.932 2.389 -2.756 0.149 CAK N8N 11 N8N SAM SAM S 0 1 N N N 27.705 6.477 19.016 3.091 -1.142 0.678 SAM N8N 12 N8N CAR CAR C 0 1 N N S 27.937 6.150 17.231 1.452 -0.342 0.882 CAR N8N 13 N8N CAQ CAQ C 0 1 Y N N 28.162 4.671 16.881 1.487 1.080 0.383 CAQ N8N 14 N8N CAI CAI C 0 1 Y N N 29.123 4.366 15.931 2.667 1.797 0.447 CAI N8N 15 N8N CAD CAD C 0 1 Y N N 29.347 3.045 15.549 2.689 3.104 -0.015 CAD N8N 16 N8N CAC CAC C 0 1 Y N N 28.584 2.064 16.181 1.518 3.643 -0.527 CAC N8N 17 N8N CAF CAF C 0 1 Y N N 27.635 2.419 17.136 0.376 2.865 -0.559 CAF N8N 18 N8N NAL NAL N 0 1 Y N N 27.432 3.683 17.461 0.394 1.623 -0.115 NAL N8N 19 N8N HAJ HAJ H 0 1 N N N 25.008 5.231 15.077 -1.493 -0.709 1.632 HAJ N8N 20 N8N HAG HAG H 0 1 N N N 26.820 6.395 11.368 -4.148 0.581 -1.449 HAG N8N 21 N8N HAE HAE H 0 1 N N N 28.466 7.780 12.615 -2.380 0.236 -3.125 HAE N8N 22 N8N HAH HAH H 0 1 N N N 28.433 7.798 15.093 -0.166 -0.585 -2.431 HAH N8N 23 N8N HAR HAR H 0 1 N N N 28.782 6.767 16.890 1.135 -0.377 1.924 HAR N8N 24 N8N HAK1 HAK1 H 0 0 N N N 25.491 7.403 19.505 2.324 -3.446 0.990 HAK1 N8N 25 N8N HAK2 HAK2 H 0 0 N N N 25.431 5.617 19.315 2.975 -3.186 -0.663 HAK2 N8N 26 N8N HAI HAI H 0 1 N N N 29.703 5.159 15.483 3.560 1.346 0.852 HAI N8N 27 N8N HAD HAD H 0 1 N N N 30.079 2.792 14.797 3.596 3.689 0.023 HAD N8N 28 N8N HAC HAC H 0 1 N N N 28.730 1.024 15.929 1.498 4.658 -0.895 HAC N8N 29 N8N HAF HAF H 0 1 N N N 27.055 1.647 17.620 -0.540 3.277 -0.956 HAF N8N 30 # 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 N8N CAJ CAO SING Y N 1 N8N CAJ CAP DOUB Y N 2 N8N CAO CL SING N N 3 N8N CAO CAG DOUB Y N 4 N8N CAG CAE SING Y N 5 N8N CAE CAH DOUB Y N 6 N8N CAH CAP SING Y N 7 N8N CAP NAS SING N N 8 N8N NAS CAN SING N N 9 N8N NAS CAR SING N N 10 N8N CAN OAA DOUB N N 11 N8N CAN CAK SING N N 12 N8N CAK SAM SING N N 13 N8N SAM CAR SING N N 14 N8N CAR CAQ SING N N 15 N8N CAQ CAI SING Y N 16 N8N CAQ NAL DOUB Y N 17 N8N CAI CAD DOUB Y N 18 N8N CAD CAC SING Y N 19 N8N CAC CAF DOUB Y N 20 N8N CAF NAL SING Y N 21 N8N CAJ HAJ SING N N 22 N8N CAG HAG SING N N 23 N8N CAE HAE SING N N 24 N8N CAH HAH SING N N 25 N8N CAR HAR SING N N 26 N8N CAK HAK1 SING N N 27 N8N CAK HAK2 SING N N 28 N8N CAI HAI SING N N 29 N8N CAD HAD SING N N 30 N8N CAC HAC SING N N 31 N8N CAF HAF SING N N 32 # 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 N8N SMILES ACDLabs 12.01 "O=C2N(c1cc(Cl)ccc1)C(SC2)c3ncccc3" N8N InChI InChI 1.03 "InChI=1S/C14H11ClN2OS/c15-10-4-3-5-11(8-10)17-13(18)9-19-14(17)12-6-1-2-7-16-12/h1-8,14H,9H2/t14-/m0/s1" N8N InChIKey InChI 1.03 XBARGMZJUZLYLI-AWEZNQCLSA-N N8N SMILES_CANONICAL CACTVS 3.385 "Clc1cccc(c1)N2[C@@H](SCC2=O)c3ccccn3" N8N SMILES CACTVS 3.385 "Clc1cccc(c1)N2[CH](SCC2=O)c3ccccn3" N8N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccnc(c1)[C@H]2N(C(=O)CS2)c3cccc(c3)Cl" N8N SMILES "OpenEye OEToolkits" 1.7.6 "c1ccnc(c1)C2N(C(=O)CS2)c3cccc(c3)Cl" # 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 N8N "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-3-(3-chlorophenyl)-2-(pyridin-2-yl)-1,3-thiazolidin-4-one" N8N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-3-(3-chlorophenyl)-2-pyridin-2-yl-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 N8N "Create component" 2015-01-29 EBI N8N "Initial release" 2015-10-07 RCSB #