data_O2Y # _chem_comp.id O2Y _chem_comp.name "3-[(carboxymethyl)sulfanyl]pyridine-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-(carboxymethylthio)picolinic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-05 _chem_comp.pdbx_modified_date 2021-03-01 _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 213.210 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O2Y _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 6P5O _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 O2Y O14 O1 O 0 1 N N N 3.880 -7.585 7.802 -3.519 -1.250 -0.001 O14 O2Y 1 O2Y C12 C1 C 0 1 N N N 3.787 -7.033 8.875 -3.474 -0.043 -0.002 C12 O2Y 2 O2Y O13 O2 O 0 1 N N N 4.754 -6.775 9.664 -4.610 0.671 0.002 O13 O2Y 3 O2Y C11 C2 C 0 1 N N N 2.415 -6.508 9.157 -2.141 0.661 -0.002 C11 O2Y 4 O2Y S10 S1 S 0 1 N N N 2.524 -4.739 9.650 -0.811 -0.566 -0.001 S10 O2Y 5 O2Y C6 C3 C 0 1 Y N N 0.794 -4.242 9.758 0.590 0.503 -0.001 C6 O2Y 6 O2Y C5 C4 C 0 1 Y N N -0.194 -5.186 9.564 0.426 1.890 0.004 C5 O2Y 7 O2Y C4 C5 C 0 1 Y N N -1.526 -4.821 9.664 1.555 2.686 0.003 C4 O2Y 8 O2Y C3 C6 C 0 1 Y N N -1.864 -3.504 9.919 2.811 2.092 -0.002 C3 O2Y 9 O2Y N2 N1 N 0 1 Y N N -0.921 -2.583 10.107 2.944 0.785 -0.006 N2 O2Y 10 O2Y C1 C7 C 0 1 Y N N 0.408 -2.909 10.059 1.890 -0.025 0.000 C1 O2Y 11 O2Y C7 C8 C 0 1 N N N 1.325 -1.865 10.285 2.088 -1.487 0.001 C7 O2Y 12 O2Y O8 O3 O 0 1 N N N 2.563 -2.150 10.287 1.127 -2.230 0.002 O8 O2Y 13 O2Y O9 O4 O 0 1 N N N 0.886 -0.688 10.538 3.335 -1.998 0.002 O9 O2Y 14 O2Y H1 H1 H 0 1 N N N 5.567 -7.083 9.281 -5.440 0.175 0.006 H1 O2Y 15 O2Y H2 H2 H 0 1 N N N 1.795 -6.599 8.253 -2.060 1.285 -0.893 H2 O2Y 16 O2Y H3 H3 H 0 1 N N N 1.961 -7.089 9.973 -2.061 1.286 0.887 H3 O2Y 17 O2Y H4 H4 H 0 1 N N N 0.071 -6.207 9.335 -0.560 2.330 0.007 H4 O2Y 18 O2Y H5 H5 H 0 1 N N N -2.300 -5.564 9.543 1.463 3.762 0.007 H5 O2Y 19 O2Y H6 H6 H 0 1 N N N -2.905 -3.220 9.966 3.693 2.715 -0.002 H6 O2Y 20 O2Y H7 H7 H 0 1 N N N 1.617 -0.108 10.716 3.415 -2.961 0.003 H7 O2Y 21 # # 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 O2Y O14 C12 DOUB N N 1 O2Y C12 C11 SING N N 2 O2Y C12 O13 SING N N 3 O2Y C11 S10 SING N N 4 O2Y C5 C4 DOUB Y N 5 O2Y C5 C6 SING Y N 6 O2Y S10 C6 SING N N 7 O2Y C4 C3 SING Y N 8 O2Y C6 C1 DOUB Y N 9 O2Y C3 N2 DOUB Y N 10 O2Y C1 N2 SING Y N 11 O2Y C1 C7 SING N N 12 O2Y C7 O8 DOUB N N 13 O2Y C7 O9 SING N N 14 O2Y O13 H1 SING N N 15 O2Y C11 H2 SING N N 16 O2Y C11 H3 SING N N 17 O2Y C5 H4 SING N N 18 O2Y C4 H5 SING N N 19 O2Y C3 H6 SING N N 20 O2Y O9 H7 SING N N 21 # # 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 O2Y SMILES ACDLabs 12.01 "O=C(CSc1c(nccc1)C(=O)O)O" O2Y InChI InChI 1.03 "InChI=1S/C8H7NO4S/c10-6(11)4-14-5-2-1-3-9-7(5)8(12)13/h1-3H,4H2,(H,10,11)(H,12,13)" O2Y InChIKey InChI 1.03 LQCDNBQBBOQQIK-UHFFFAOYSA-N O2Y SMILES_CANONICAL CACTVS 3.385 "OC(=O)CSc1cccnc1C(O)=O" O2Y SMILES CACTVS 3.385 "OC(=O)CSc1cccnc1C(O)=O" O2Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(nc1)C(=O)O)SCC(=O)O" O2Y SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(nc1)C(=O)O)SCC(=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 O2Y "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(carboxymethyl)sulfanyl]pyridine-2-carboxylic acid" O2Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(2-hydroxy-2-oxoethylsulfanyl)pyridine-2-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 O2Y "Create component" 2019-06-05 RCSB O2Y "Initial release" 2019-09-18 RCSB O2Y "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id O2Y _pdbx_chem_comp_synonyms.name "3-(carboxymethylthio)picolinic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##