data_7WG # _chem_comp.id 7WG _chem_comp.name 5-cyclopropyl-1H-imidazol-2-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H9 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-08 _chem_comp.pdbx_modified_date 2017-01-26 _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 123.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7WG _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 5U61 _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 7WG C01 C1 C 0 1 Y N N -15.898 2.791 5.733 -0.032 1.109 0.000 C01 7WG 1 7WG C02 C2 C 0 1 Y N N -17.116 2.743 5.154 0.333 -0.185 -0.003 C02 7WG 2 7WG N03 N1 N 0 1 Y N N -17.903 3.765 5.634 -0.826 -0.929 -0.003 N03 7WG 3 7WG C04 C3 C 0 1 Y N N -17.148 4.423 6.534 -1.864 -0.049 0.001 C04 7WG 4 7WG N05 N2 N 0 1 Y N N -15.936 3.837 6.607 -1.375 1.168 0.003 N05 7WG 5 7WG N06 N3 N 0 1 N N N -17.527 5.495 7.233 -3.208 -0.382 0.002 N06 7WG 6 7WG C07 C4 C 0 1 N N N -17.661 1.840 4.101 1.742 -0.719 -0.007 C07 7WG 7 7WG C08 C5 C 0 1 N N N -16.727 1.197 3.146 2.798 0.069 0.769 C08 7WG 8 7WG C09 C6 C 0 1 N N N -17.645 2.348 2.679 2.801 0.087 -0.761 C09 7WG 9 7WG H011 H1 H 0 0 N N N -15.062 2.134 5.543 0.638 1.955 0.005 H011 7WG 10 7WG H031 H2 H 0 0 N N N -18.844 3.976 5.368 -0.890 -1.896 -0.006 H031 7WG 11 7WG H061 H3 H 0 0 N N N -16.774 5.795 7.818 -3.477 -1.314 -0.001 H061 7WG 12 7WG H062 H4 H 0 0 N N N -17.775 6.232 6.604 -3.881 0.316 0.004 H062 7WG 13 7WG H071 H5 H 0 0 N N N -18.545 1.250 4.384 1.832 -1.805 -0.021 H071 7WG 14 7WG H081 H6 H 0 0 N N N -16.914 0.169 2.801 2.474 0.974 1.283 H081 7WG 15 7WG H082 H7 H 0 0 N N N -15.643 1.361 3.241 3.584 -0.499 1.268 H082 7WG 16 7WG H091 H8 H 0 0 N N N -17.222 3.337 2.447 3.589 -0.468 -1.270 H091 7WG 17 7WG H092 H9 H 0 0 N N N -18.492 2.145 2.007 2.479 1.005 -1.254 H092 7WG 18 # 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 7WG C09 C08 SING N N 1 7WG C09 C07 SING N N 2 7WG C08 C07 SING N N 3 7WG C07 C02 SING N N 4 7WG C02 N03 SING Y N 5 7WG C02 C01 DOUB Y N 6 7WG N03 C04 SING Y N 7 7WG C01 N05 SING Y N 8 7WG C04 N05 DOUB Y N 9 7WG C04 N06 SING N N 10 7WG C01 H011 SING N N 11 7WG N03 H031 SING N N 12 7WG N06 H061 SING N N 13 7WG N06 H062 SING N N 14 7WG C07 H071 SING N N 15 7WG C08 H081 SING N N 16 7WG C08 H082 SING N N 17 7WG C09 H091 SING N N 18 7WG C09 H092 SING N N 19 # 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 7WG SMILES ACDLabs 12.01 "c1nc(nc1C2CC2)N" 7WG InChI InChI 1.03 "InChI=1S/C6H9N3/c7-6-8-3-5(9-6)4-1-2-4/h3-4H,1-2H2,(H3,7,8,9)" 7WG InChIKey InChI 1.03 LHDVWRMWQJIACV-UHFFFAOYSA-N 7WG SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]c(cn1)C2CC2" 7WG SMILES CACTVS 3.385 "Nc1[nH]c(cn1)C2CC2" 7WG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c([nH]c(n1)N)C2CC2" 7WG SMILES "OpenEye OEToolkits" 2.0.6 "c1c([nH]c(n1)N)C2CC2" # 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 7WG "SYSTEMATIC NAME" ACDLabs 12.01 5-cyclopropyl-1H-imidazol-2-amine 7WG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-cyclopropyl-1~{H}-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 7WG "Create component" 2016-12-08 RCSB 7WG "Initial release" 2017-02-01 RCSB #