data_IZC # _chem_comp.id IZC _chem_comp.name "2H-IMIDAZOL-4-YLACETIC 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 "IMIDAZOLE-4-ACETIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-02-22 _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 126.113 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IZC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2G3F _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 IZC O1 O1 O 0 1 N N N 26.346 22.651 -25.045 3.163 -0.330 0.000 O1 IZC 1 IZC O2 O2 O 0 1 N N N 27.221 24.663 -25.743 1.545 1.175 -0.001 O2 IZC 2 IZC N1 N1 N 0 1 N N N 28.174 26.781 -21.707 -2.818 -0.310 0.002 N1 IZC 3 IZC N3 N3 N 0 1 N N N 29.245 25.957 -23.346 -0.780 0.851 0.000 N3 IZC 4 IZC C2 C2 C 0 1 N N N 29.171 27.004 -22.536 -2.237 1.038 0.000 C2 IZC 5 IZC C4 C4 C 0 1 N N N 28.237 25.001 -23.023 -0.558 -0.420 0.001 C4 IZC 6 IZC C5 C5 C 0 1 N N N 27.581 25.534 -21.997 -1.837 -1.149 -0.004 C5 IZC 7 IZC C6 C6 C 0 1 N N N 28.019 23.678 -23.738 0.805 -1.062 0.001 C6 IZC 8 IZC C7 C7 C 0 1 N N N 27.132 23.690 -24.950 1.865 0.010 0.000 C7 IZC 9 IZC HO1 HO1 H 0 1 N N N 25.819 22.723 -25.832 3.843 0.357 -0.001 HO1 IZC 10 IZC H21 1H2 H 0 1 N N N 30.114 27.140 -21.986 -2.545 1.582 0.893 H21 IZC 11 IZC H22 2H2 H 0 1 N N N 28.988 27.921 -23.115 -2.546 1.579 -0.894 H22 IZC 12 IZC H5 H5 H 0 1 N N N 26.744 25.091 -21.478 -1.939 -2.224 -0.004 H5 IZC 13 IZC H61 1H6 H 0 1 N N N 27.501 23.038 -23.008 0.915 -1.682 -0.888 H61 IZC 14 IZC H62 2H6 H 0 1 N N N 29.007 23.324 -24.067 0.915 -1.681 0.892 H62 IZC 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 IZC O1 C7 SING N N 1 IZC O1 HO1 SING N N 2 IZC O2 C7 DOUB N N 3 IZC N1 C2 SING N N 4 IZC N1 C5 DOUB N N 5 IZC N3 C2 SING N N 6 IZC N3 C4 DOUB N N 7 IZC C2 H21 SING N N 8 IZC C2 H22 SING N N 9 IZC C4 C5 SING N N 10 IZC C4 C6 SING N N 11 IZC C5 H5 SING N N 12 IZC C6 C7 SING N N 13 IZC C6 H61 SING N N 14 IZC C6 H62 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 IZC SMILES ACDLabs 10.04 "O=C(O)CC1=NCN=C1" IZC SMILES_CANONICAL CACTVS 3.341 "OC(=O)CC1=NCN=C1" IZC SMILES CACTVS 3.341 "OC(=O)CC1=NCN=C1" IZC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1N=CC(=N1)CC(=O)O" IZC SMILES "OpenEye OEToolkits" 1.5.0 "C1N=CC(=N1)CC(=O)O" IZC InChI InChI 1.03 "InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)" IZC InChIKey InChI 1.03 RMEAVYUMFHJQAD-UHFFFAOYSA-N # # 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 IZC "SYSTEMATIC NAME" ACDLabs 10.04 "2H-imidazol-4-ylacetic acid" IZC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(2H-imidazol-4-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 IZC "Create component" 2006-02-22 RCSB IZC "Modify descriptor" 2011-06-04 RCSB IZC "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id IZC _pdbx_chem_comp_synonyms.name "IMIDAZOLE-4-ACETIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##