data_6MW # _chem_comp.id 6MW _chem_comp.name "(2S,4S)-2-(pyridin-4-yl)-1,3-thiazolidine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-09 _chem_comp.pdbx_modified_date 2016-08-05 _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 210.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6MW _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 5CEW _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 6MW C10 C1 C 0 1 Y N N 32.252 76.897 61.014 2.812 0.820 -0.638 C10 6MW 1 6MW C11 C2 C 0 1 Y N N 31.090 76.339 60.495 4.030 0.246 -0.323 C11 6MW 2 6MW C13 C3 C 0 1 Y N N 31.031 74.732 62.138 2.997 -1.613 0.563 C13 6MW 3 6MW C14 C4 C 0 1 Y N N 32.202 75.227 62.727 1.745 -1.105 0.273 C14 6MW 4 6MW O01 O1 O 0 1 N N N 37.833 79.579 63.591 -4.331 -0.731 -0.278 O01 6MW 5 6MW C02 C5 C 0 1 N N N 36.846 79.473 62.828 -3.007 -0.822 -0.075 C02 6MW 6 6MW O03 O2 O 0 1 N N N 36.537 80.237 61.893 -2.553 -1.756 0.541 O03 6MW 7 6MW C04 C6 C 0 1 N N S 35.907 78.173 63.019 -2.087 0.242 -0.617 C04 6MW 8 6MW C05 C7 C 0 1 N N N 35.977 77.496 64.414 -2.119 1.456 0.331 C05 6MW 9 6MW S06 S1 S 0 1 N N N 34.559 76.283 64.409 -0.352 1.710 0.763 S06 6MW 10 6MW C07 C8 C 0 1 N N S 34.093 76.888 62.722 0.298 0.732 -0.655 C07 6MW 11 6MW N08 N1 N 0 1 N N N 34.480 78.290 62.665 -0.744 -0.326 -0.769 N08 6MW 12 6MW C09 C9 C 0 1 Y N N 32.800 76.345 62.163 1.645 0.138 -0.334 C09 6MW 13 6MW N12 N2 N 0 1 Y N N 30.464 75.266 61.038 4.087 -0.936 0.259 N12 6MW 14 6MW H1 H1 H 0 1 N N N 32.719 77.743 60.533 2.772 1.790 -1.111 H1 6MW 15 6MW H2 H2 H 0 1 N N N 30.662 76.785 59.610 4.944 0.771 -0.557 H2 6MW 16 6MW H3 H3 H 0 1 N N N 30.556 73.874 62.591 3.084 -2.580 1.036 H3 6MW 17 6MW H4 H4 H 0 1 N N N 32.628 74.751 63.598 0.857 -1.668 0.517 H4 6MW 18 6MW H5 H5 H 0 1 N N N 38.336 80.349 63.354 -4.880 -1.437 0.088 H5 6MW 19 6MW H6 H6 H 0 1 N N N 36.326 77.431 62.323 -2.448 0.552 -1.597 H6 6MW 20 6MW H7 H7 H 0 1 N N N 36.936 76.974 64.546 -2.519 2.332 -0.180 H7 6MW 21 6MW H8 H8 H 0 1 N N N 35.851 78.240 65.215 -2.707 1.232 1.222 H8 6MW 22 6MW H9 H9 H 0 1 N N N 34.857 76.386 62.110 0.344 1.337 -1.561 H9 6MW 23 6MW H10 H10 H 0 1 N N N 34.354 78.673 61.750 -0.660 -0.825 -1.642 H10 6MW 24 # 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 6MW C11 C10 DOUB Y N 1 6MW C11 N12 SING Y N 2 6MW C10 C09 SING Y N 3 6MW N12 C13 DOUB Y N 4 6MW O03 C02 DOUB N N 5 6MW C13 C14 SING Y N 6 6MW C09 C07 SING N N 7 6MW C09 C14 DOUB Y N 8 6MW N08 C07 SING N N 9 6MW N08 C04 SING N N 10 6MW C07 S06 SING N N 11 6MW C02 C04 SING N N 12 6MW C02 O01 SING N N 13 6MW C04 C05 SING N N 14 6MW S06 C05 SING N N 15 6MW C10 H1 SING N N 16 6MW C11 H2 SING N N 17 6MW C13 H3 SING N N 18 6MW C14 H4 SING N N 19 6MW O01 H5 SING N N 20 6MW C04 H6 SING N N 21 6MW C05 H7 SING N N 22 6MW C05 H8 SING N N 23 6MW C07 H9 SING N N 24 6MW N08 H10 SING N N 25 # 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 6MW SMILES ACDLabs 12.01 "c1c(ccnc1)C2SCC(C(O)=O)N2" 6MW InChI InChI 1.03 "InChI=1S/C9H10N2O2S/c12-9(13)7-5-14-8(11-7)6-1-3-10-4-2-6/h1-4,7-8,11H,5H2,(H,12,13)/t7-,8+/m1/s1" 6MW InChIKey InChI 1.03 IYYUJCKJSSPXQQ-SFYZADRCSA-N 6MW SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@H]1CS[C@H](N1)c2ccncc2" 6MW SMILES CACTVS 3.385 "OC(=O)[CH]1CS[CH](N1)c2ccncc2" 6MW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cnccc1[C@H]2N[C@H](CS2)C(=O)O" 6MW SMILES "OpenEye OEToolkits" 2.0.4 "c1cnccc1C2NC(CS2)C(=O)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 6MW "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,4S)-2-(pyridin-4-yl)-1,3-thiazolidine-4-carboxylic acid" 6MW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S},4~{S})-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6MW "Create component" 2016-05-09 RCSB 6MW "Initial release" 2016-08-10 RCSB #