data_9TK # _chem_comp.id 9TK _chem_comp.name "1-methylimidazole-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H6 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-11 _chem_comp.pdbx_modified_date 2017-12-01 _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 126.113 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9TK _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 5OE1 _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 9TK O81 O1 O 0 1 N N N 23.007 29.867 38.168 1.878 -1.094 -0.002 O81 9TK 1 9TK C81 C1 C 0 1 N N N 23.611 29.284 37.274 1.454 0.045 -0.002 C81 9TK 2 9TK C83 C2 C 0 1 Y N N 21.415 26.969 35.500 -2.164 -0.026 0.003 C83 9TK 3 9TK N81 N1 N 0 1 Y N N 21.655 27.871 36.509 -0.973 -0.669 0.001 N81 9TK 4 9TK C88 C3 C 0 1 N N N 20.636 28.302 37.477 -0.766 -2.119 0.001 C88 9TK 5 9TK C82 C4 C 0 1 Y N N 22.999 28.227 36.394 0.002 0.290 -0.000 C82 9TK 6 9TK N82 N2 N 0 1 Y N N 23.597 27.550 35.416 -0.582 1.471 0.001 N82 9TK 7 9TK C84 C5 C 0 1 Y N N 22.606 26.774 34.861 -1.902 1.304 -0.004 C84 9TK 8 9TK H84 H2 H 0 1 N N N 20.470 26.505 35.260 -3.141 -0.487 0.004 H84 9TK 9 9TK H883 H3 H 0 0 N N N 21.078 29.025 38.178 -0.717 -2.479 -1.027 H883 9TK 10 9TK H882 H4 H 0 0 N N N 19.799 28.775 36.942 0.167 -2.353 0.513 H882 9TK 11 9TK H881 H5 H 0 0 N N N 20.268 27.428 38.035 -1.595 -2.604 0.516 H881 9TK 12 9TK H83 H6 H 0 1 N N N 22.751 26.100 34.030 -2.638 2.094 -0.004 H83 9TK 13 9TK O1 O2 O 0 1 N N N 25.289 30.102 37.420 2.312 1.084 0.003 O1 9TK 14 9TK H1 H1 H 0 1 N N N 25.269 30.743 38.121 3.256 0.873 0.005 H1 9TK 15 # 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 9TK C84 N82 SING Y N 1 9TK C84 C83 DOUB Y N 2 9TK N82 C82 DOUB Y N 3 9TK C83 N81 SING Y N 4 9TK C82 N81 SING Y N 5 9TK C82 C81 SING N N 6 9TK N81 C88 SING N N 7 9TK C81 O81 DOUB N N 8 9TK C83 H84 SING N N 9 9TK C88 H883 SING N N 10 9TK C88 H882 SING N N 11 9TK C88 H881 SING N N 12 9TK C84 H83 SING N N 13 9TK C81 O1 SING N N 14 9TK O1 H1 SING N N 15 # 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 9TK InChI InChI 1.03 "InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)" 9TK InChIKey InChI 1.03 WLDPWZQYAVZTTP-UHFFFAOYSA-N 9TK SMILES_CANONICAL CACTVS 3.385 "Cn1ccnc1C(O)=O" 9TK SMILES CACTVS 3.385 "Cn1ccnc1C(O)=O" 9TK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1ccnc1C(=O)O" 9TK SMILES "OpenEye OEToolkits" 2.0.6 "Cn1ccnc1C(=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 9TK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-methylimidazole-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 9TK "Create component" 2017-07-11 EBI 9TK "Initial release" 2017-12-06 RCSB #