data_2AI # _chem_comp.id 2AI _chem_comp.name 1H-imidazol-2-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H5 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-07 _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 83.092 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2AI _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 2RJU _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 2AI CG CG C 0 1 Y N N 1.054 -28.437 -40.491 -1.437 0.632 0.000 CG 2AI 1 2AI CD2 CD2 C 0 1 Y N N 0.650 -27.689 -39.447 -1.393 -0.711 0.000 CD2 2AI 2 2AI NE2 NE2 N 0 1 Y N N -0.723 -27.676 -39.532 -0.104 -1.091 -0.000 NE2 2AI 3 2AI CE1 CE1 C 0 1 Y N N -1.142 -28.352 -40.582 0.663 -0.027 -0.000 CE1 2AI 4 2AI ND1 ND1 N 0 1 Y N N -0.070 -28.847 -41.179 -0.134 1.076 0.000 ND1 2AI 5 2AI NT NT N 0 1 N N N -2.495 -28.570 -40.911 2.048 -0.025 0.000 NT 2AI 6 2AI HG HG H 0 1 N N N 2.077 -28.674 -40.745 -2.325 1.246 -0.003 HG 2AI 7 2AI HD2 HD2 H 0 1 N N N 1.268 -27.205 -38.705 -2.247 -1.372 0.000 HD2 2AI 8 2AI HND1 HND1 H 0 0 N N N -0.074 -29.424 -41.996 0.161 2.000 0.000 HND1 2AI 9 2AI HNT HNT H 0 1 N N N -3.038 -28.622 -40.073 2.533 -0.865 0.000 HNT 2AI 10 2AI HNTA HNTA H 0 0 N N N -2.826 -27.815 -41.477 2.532 0.815 0.000 HNTA 2AI 11 # 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 2AI CG CD2 DOUB Y N 1 2AI CG ND1 SING Y N 2 2AI CD2 NE2 SING Y N 3 2AI NE2 CE1 DOUB Y N 4 2AI CE1 ND1 SING Y N 5 2AI CE1 NT SING N N 6 2AI CG HG SING N N 7 2AI CD2 HD2 SING N N 8 2AI ND1 HND1 SING N N 9 2AI NT HNT SING N N 10 2AI NT HNTA SING N N 11 # 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 2AI SMILES ACDLabs 10.04 n1ccnc1N 2AI SMILES_CANONICAL CACTVS 3.341 "Nc1[nH]ccn1" 2AI SMILES CACTVS 3.341 "Nc1[nH]ccn1" 2AI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cnc([nH]1)N" 2AI SMILES "OpenEye OEToolkits" 1.5.0 "c1cnc([nH]1)N" 2AI InChI InChI 1.03 "InChI=1S/C3H5N3/c4-3-5-1-2-6-3/h1-2H,(H3,4,5,6)" 2AI InChIKey InChI 1.03 DEPDDPLQZYCHOH-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 2AI "SYSTEMATIC NAME" ACDLabs 10.04 1H-imidazol-2-amine 2AI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1H-imidazol-2-amine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2AI "Create component" 2007-11-07 RCSB 2AI "Modify aromatic_flag" 2011-06-04 RCSB 2AI "Modify descriptor" 2011-06-04 RCSB #