data_9KH # _chem_comp.id 9KH _chem_comp.name "6-carboxy methyl-4-hydroxy-2-pyridinol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-30 _chem_comp.pdbx_modified_date 2017-07-14 _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 183.161 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9KH _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 5O4M _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 9KH C2 C1 C 0 1 Y N N 4.623 -11.287 -4.328 -1.734 1.024 0.120 C2 9KH 1 9KH C3 C2 C 0 1 Y N N 5.086 -10.491 -3.264 -0.400 1.035 -0.286 C3 9KH 2 9KH C4 C3 C 0 1 Y N N 5.347 -11.097 -2.018 0.229 -0.160 -0.564 C4 9KH 3 9KH C6 C4 C 0 1 Y N N 4.721 -13.207 -2.917 -1.681 -1.361 -0.068 C6 9KH 4 9KH O1 O1 O 0 1 N N N 4.358 -10.733 -5.530 -2.385 2.182 0.397 O1 9KH 5 9KH N5 N1 N 0 1 Y N N 5.162 -12.434 -1.900 -0.415 -1.307 -0.451 N5 9KH 6 9KH C7 C5 C 0 1 Y N N 4.424 -12.652 -4.172 -2.381 -0.201 0.229 C7 9KH 7 9KH O8 O2 O 0 1 N N N 4.575 -14.534 -2.670 -2.301 -2.564 0.033 O8 9KH 8 9KH C9 C6 C 0 1 N N N 5.260 -9.008 -3.508 0.346 2.337 -0.420 C9 9KH 9 9KH C10 C7 C 0 1 N N N 5.849 -10.398 -0.773 1.670 -0.157 -1.004 C10 9KH 10 9KH C12 C8 C 0 1 N N N 4.871 -9.433 -0.144 2.564 -0.254 0.205 C12 9KH 11 9KH O13 O3 O 0 1 N N N 3.632 -9.702 -0.118 2.081 -0.319 1.311 O13 9KH 12 9KH O14 O4 O 0 1 N N N 5.377 -8.383 0.337 3.898 -0.269 0.054 O14 9KH 13 9KH H2 H2 H 0 1 N N N 4.537 -9.801 -5.496 -2.321 2.458 1.322 H2 9KH 14 9KH H3 H3 H 0 1 N N N 4.056 -13.262 -4.983 -3.414 -0.249 0.541 H3 9KH 15 9KH H4 H4 H 0 1 N N N 4.322 -8.485 -3.273 0.825 2.581 0.529 H4 9KH 16 9KH H5 H5 H 0 1 N N N 6.066 -8.623 -2.866 1.105 2.244 -1.197 H5 9KH 17 9KH H6 H6 H 0 1 N N N 5.520 -8.838 -4.563 -0.352 3.130 -0.688 H6 9KH 18 9KH H7 H7 H 0 1 N N N 6.097 -11.167 -0.027 1.852 -1.009 -1.659 H7 9KH 19 9KH H8 H8 H 0 1 N N N 6.758 -9.838 -1.039 1.884 0.767 -1.541 H8 9KH 20 9KH H9 H9 H 0 1 N N N 4.691 -7.843 0.712 4.430 -0.332 0.859 H9 9KH 21 9KH H1 H1 H 0 1 N N N 4.820 -14.718 -1.771 -2.224 -2.974 0.905 H1 9KH 22 # 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 9KH O1 C2 SING N N 1 9KH C2 C7 DOUB Y N 2 9KH C2 C3 SING Y N 3 9KH C7 C6 SING Y N 4 9KH C9 C3 SING N N 5 9KH C3 C4 DOUB Y N 6 9KH C6 O8 SING N N 7 9KH C6 N5 DOUB Y N 8 9KH C4 N5 SING Y N 9 9KH C4 C10 SING N N 10 9KH C10 C12 SING N N 11 9KH C12 O13 DOUB N N 12 9KH C12 O14 SING N N 13 9KH O1 H2 SING N N 14 9KH C7 H3 SING N N 15 9KH C9 H4 SING N N 16 9KH C9 H5 SING N N 17 9KH C9 H6 SING N N 18 9KH C10 H7 SING N N 19 9KH C10 H8 SING N N 20 9KH O14 H9 SING N N 21 9KH O8 H1 SING N N 22 # 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 9KH InChI InChI 1.03 "InChI=1S/C8H9NO4/c1-4-5(2-8(12)13)9-7(11)3-6(4)10/h3H,2H2,1H3,(H,12,13)(H2,9,10,11)" 9KH InChIKey InChI 1.03 MGGXBHMHJPCYSF-UHFFFAOYSA-N 9KH SMILES_CANONICAL CACTVS 3.385 "Cc1c(O)cc(O)nc1CC(O)=O" 9KH SMILES CACTVS 3.385 "Cc1c(O)cc(O)nc1CC(O)=O" 9KH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(cc(nc1CC(=O)O)O)O" 9KH SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(cc(nc1CC(=O)O)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 9KH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[3-methyl-4,6-bis(oxidanyl)pyridin-2-yl]ethanoic 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 9KH "Create component" 2017-05-30 EBI 9KH "Initial release" 2017-07-19 RCSB #