data_USA # _chem_comp.id USA _chem_comp.name "(E)-1-(1H-imidazol-2-yl)methanimine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H5 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-28 _chem_comp.pdbx_modified_date 2020-06-05 _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 95.103 _chem_comp.one_letter_code ? _chem_comp.three_letter_code USA _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 5RHC _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 USA N1 N1 N 0 1 Y N N 5.350 -3.331 21.736 -0.802 1.099 -0.000 N1 USA 1 USA N N2 N 0 1 N N N 6.079 -5.120 19.704 2.567 -0.365 -0.000 N USA 2 USA C C1 C 0 1 N N N 6.939 -4.238 20.071 1.669 0.568 0.000 C USA 3 USA C1 C2 C 0 1 Y N N 6.543 -3.338 21.149 0.241 0.216 -0.000 C1 USA 4 USA N2 N3 N 0 1 Y N N 7.340 -2.385 21.673 -0.252 -1.005 0.000 N2 USA 5 USA C3 C3 C 0 1 Y N N 6.631 -1.739 22.643 -1.583 -0.941 0.000 C3 USA 6 USA C2 C4 C 0 1 Y N N 5.417 -2.324 22.672 -1.949 0.362 -0.000 C2 USA 7 USA H1 H1 H 0 1 N N N 4.572 -3.928 21.540 -0.739 2.067 0.003 H1 USA 8 USA H2 H2 H 0 1 N N N 5.231 -5.059 20.231 2.297 -1.297 -0.000 H2 USA 9 USA H3 H3 H 0 1 N N N 7.910 -4.166 19.603 1.969 1.606 0.000 H3 USA 10 USA H5 H5 H 0 1 N N N 6.973 -0.923 23.263 -2.256 -1.786 0.000 H5 USA 11 USA H6 H6 H 0 1 N N N 4.612 -2.043 23.335 -2.958 0.746 0.004 H6 USA 12 # # 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 USA N C DOUB N N 1 USA C C1 SING N N 2 USA C1 N2 DOUB Y N 3 USA C1 N1 SING Y N 4 USA N2 C3 SING Y N 5 USA N1 C2 SING Y N 6 USA C3 C2 DOUB Y N 7 USA N1 H1 SING N N 8 USA N H2 SING N N 9 USA C H3 SING N N 10 USA C3 H5 SING N N 11 USA C2 H6 SING N N 12 # # 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 USA SMILES ACDLabs 12.01 n1ccnc1/C=N USA InChI InChI 1.03 "InChI=1S/C4H5N3/c5-3-4-6-1-2-7-4/h1-3,5H,(H,6,7)/b5-3+" USA InChIKey InChI 1.03 CWGOCYXTOJEBFI-HWKANZROSA-N USA SMILES_CANONICAL CACTVS 3.385 N=Cc1[nH]ccn1 USA SMILES CACTVS 3.385 N=Cc1[nH]ccn1 USA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C/c1[nH]ccn1" USA SMILES "OpenEye OEToolkits" 2.0.7 "c1cnc([nH]1)C=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 USA "SYSTEMATIC NAME" ACDLabs 12.01 "(E)-1-(1H-imidazol-2-yl)methanimine" USA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1~{H}-imidazol-2-ylmethanimine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site USA "Create component" 2020-05-28 RCSB USA "Initial release" 2020-06-10 RCSB ##