data_IMD # _chem_comp.id IMD _chem_comp.name IMIDAZOLE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H5 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 69.085 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IMD _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 1MUN _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 IMD N1 N1 N 0 1 Y N N -13.567 -13.484 -0.342 1.076 -0.341 -0.002 N1 IMD 1 IMD C2 C2 C 0 1 Y N N -14.402 -12.521 -0.720 0.000 -1.111 0.003 C2 IMD 2 IMD N3 N3 N 1 1 Y N N -15.083 -12.140 0.372 -1.076 -0.341 -0.002 N3 IMD 3 IMD C4 C4 C 0 1 Y N N -14.662 -12.804 1.475 -0.674 0.947 0.001 C4 IMD 4 IMD C5 C5 C 0 1 Y N N -13.709 -13.664 1.031 0.674 0.947 0.001 C5 IMD 5 IMD HN1 HN1 H 0 1 N N N -12.943 -13.983 -0.976 1.996 -0.649 -0.002 HN1 IMD 6 IMD H2 H2 H 0 1 N N N -14.508 -12.116 -1.740 0.000 -2.191 0.002 H2 IMD 7 IMD HN3 HN3 H 0 1 N N N -15.823 -11.438 0.364 -1.996 -0.649 -0.002 HN3 IMD 8 IMD H4 H4 H 0 1 N N N -15.018 -12.672 2.510 -1.314 1.817 0.002 H4 IMD 9 IMD H5 H5 H 0 1 N N N -13.154 -14.375 1.666 1.314 1.817 0.002 H5 IMD 10 # # 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 IMD N1 C2 SING Y N 1 IMD N1 C5 SING Y N 2 IMD N1 HN1 SING N N 3 IMD C2 N3 DOUB Y N 4 IMD C2 H2 SING N N 5 IMD N3 C4 SING Y N 6 IMD N3 HN3 SING N N 7 IMD C4 C5 DOUB Y N 8 IMD C4 H4 SING N N 9 IMD C5 H5 SING N N 10 # # 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 IMD SMILES ACDLabs 10.04 c1c[nH+]cn1 IMD SMILES_CANONICAL CACTVS 3.341 "[nH]1cc[nH+]c1" IMD SMILES CACTVS 3.341 "[nH]1cc[nH+]c1" IMD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c[nH+]c[nH]1 IMD SMILES "OpenEye OEToolkits" 1.5.0 c1c[nH+]c[nH]1 IMD InChI InChI 1.03 "InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1" IMD InChIKey InChI 1.03 RAXXELZNTBOGNW-UHFFFAOYSA-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 IMD "SYSTEMATIC NAME" ACDLabs 10.04 1H-imidazol-3-ium IMD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3H-imidazol-1-ium # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IMD "Create component" 1999-07-08 RCSB IMD "Modify descriptor" 2011-06-04 RCSB ##