data_71G # _chem_comp.id 71G _chem_comp.name 3-aminobenzonitrile _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H6 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-10 _chem_comp.pdbx_modified_date 2017-02-10 _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 118.136 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 71G _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 5SXE _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 71G C3 C1 C 0 1 Y N N 56.353 43.228 73.645 0.893 0.059 -0.003 C3 71G 1 71G C2 C2 C 0 1 Y N N 56.791 44.545 73.817 -0.123 -0.896 -0.003 C2 71G 2 71G N1 N1 N 0 1 N N N 58.199 46.255 74.927 -2.471 -1.443 0.001 N1 71G 3 71G C4 C3 C 0 1 Y N N 56.910 42.197 74.423 0.568 1.418 -0.002 C4 71G 4 71G C6 C4 C 0 1 Y N N 58.321 43.817 75.543 -1.762 0.864 0.002 C6 71G 5 71G C7 C5 C 0 1 N N N 55.448 42.999 72.750 2.265 -0.351 0.000 C7 71G 6 71G C1 C6 C 0 1 Y N N 57.767 44.842 74.766 -1.449 -0.490 -0.000 C1 71G 7 71G C5 C7 C 0 1 Y N N 57.893 42.494 75.373 -0.754 1.811 0.001 C5 71G 8 71G N8 N2 N 0 1 N N N 54.600 42.842 71.961 3.354 -0.677 0.003 N8 71G 9 71G H1 H1 H 0 1 N N N 56.371 45.335 73.212 0.122 -1.948 -0.004 H1 71G 10 71G H2 H2 H 0 1 N N N 58.899 46.311 75.639 -2.253 -2.388 0.000 H2 71G 11 71G H3 H3 H 0 1 N N N 58.576 46.589 74.063 -3.398 -1.159 0.003 H3 71G 12 71G H4 H4 H 0 1 N N N 56.579 41.178 74.287 1.352 2.161 -0.002 H4 71G 13 71G H5 H5 H 0 1 N N N 59.081 44.047 76.275 -2.795 1.178 0.003 H5 71G 14 71G H6 H6 H 0 1 N N N 58.321 41.705 75.974 -1.003 2.862 0.002 H6 71G 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 71G N8 C7 TRIP N N 1 71G C7 C3 SING N N 2 71G C3 C2 DOUB Y N 3 71G C3 C4 SING Y N 4 71G C2 C1 SING Y N 5 71G C4 C5 DOUB Y N 6 71G C1 N1 SING N N 7 71G C1 C6 DOUB Y N 8 71G C5 C6 SING Y N 9 71G C2 H1 SING N N 10 71G N1 H2 SING N N 11 71G N1 H3 SING N N 12 71G C4 H4 SING N N 13 71G C6 H5 SING N N 14 71G C5 H6 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 71G SMILES ACDLabs 12.01 "c1(cc(N)ccc1)C#N" 71G InChI InChI 1.03 "InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2" 71G InChIKey InChI 1.03 NJXPYZHXZZCTNI-UHFFFAOYSA-N 71G SMILES_CANONICAL CACTVS 3.385 "Nc1cccc(c1)C#N" 71G SMILES CACTVS 3.385 "Nc1cccc(c1)C#N" 71G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(cc(c1)N)C#N" 71G SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(cc(c1)N)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 71G "SYSTEMATIC NAME" ACDLabs 12.01 3-aminobenzonitrile 71G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 3-azanylbenzenecarbonitrile # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 71G "Create component" 2016-08-10 RCSB 71G "Initial release" 2017-02-15 RCSB #