data_BEN # _chem_comp.id BEN _chem_comp.name BENZAMIDINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _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 BDN _chem_comp.formula_weight 120.152 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BEN _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 1CC7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 BEN C1 C1 C 0 1 Y N N 6.724 10.069 20.638 -0.023 -0.000 0.207 C1 BEN 1 BEN C2 C2 C 0 1 Y N N 5.992 9.273 19.790 -1.211 0.000 -0.524 C2 BEN 2 BEN C3 C3 C 0 1 Y N N 6.536 8.622 18.685 -1.168 0.000 -1.903 C3 BEN 3 BEN C4 C4 C 0 1 Y N N 7.912 8.859 18.402 0.048 -0.000 -2.560 C4 BEN 4 BEN C5 C5 C 0 1 Y N N 8.666 9.739 19.180 1.230 -0.002 -1.840 C5 BEN 5 BEN C6 C6 C 0 1 Y N N 8.078 10.313 20.307 1.200 0.004 -0.461 C6 BEN 6 BEN C C C 0 1 N N N 6.165 10.646 21.844 -0.062 -0.000 1.687 C BEN 7 BEN N1 N1 N 0 1 N N N 6.905 10.765 22.901 -1.206 0.000 2.309 N1 BEN 8 BEN N2 N2 N 0 1 N N N 4.866 11.058 21.813 1.112 -0.001 2.407 N2 BEN 9 BEN H2 H2 H 0 1 N N N 4.917 9.150 20.006 -2.161 0.000 -0.012 H2 BEN 10 BEN H3 H3 H 0 1 N N N 5.911 7.955 18.067 -2.087 0.000 -2.470 H3 BEN 11 BEN H4 H4 H 0 1 N N N 8.406 8.348 17.558 0.076 -0.001 -3.640 H4 BEN 12 BEN H5 H5 H 0 1 N N N 9.708 9.976 18.908 2.177 -0.003 -2.359 H5 BEN 13 BEN H6 H6 H 0 1 N N N 8.692 10.969 20.945 2.123 0.004 0.099 H6 BEN 14 BEN HN1 HN1 H 0 1 N N N 7.277 10.307 22.069 -2.033 0.000 1.802 HN1 BEN 15 BEN HN21 1HN2 H 0 0 N N N 4.472 11.464 22.661 1.087 -0.001 3.377 HN21 BEN 16 BEN HN22 2HN2 H 0 0 N N N 4.276 10.283 21.508 1.965 -0.005 1.944 HN22 BEN 17 # 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 BEN C1 C2 DOUB Y N 1 BEN C1 C6 SING Y N 2 BEN C1 C SING N N 3 BEN C2 C3 SING Y N 4 BEN C2 H2 SING N N 5 BEN C3 C4 DOUB Y N 6 BEN C3 H3 SING N N 7 BEN C4 C5 SING Y N 8 BEN C4 H4 SING N N 9 BEN C5 C6 DOUB Y N 10 BEN C5 H5 SING N N 11 BEN C6 H6 SING N N 12 BEN C N1 DOUB N E 13 BEN C N2 SING N N 14 BEN N1 HN1 SING N N 15 BEN N2 HN21 SING N N 16 BEN N2 HN22 SING N N 17 # 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 BEN SMILES ACDLabs 10.04 "[N@H]=C(N)c1ccccc1" BEN SMILES_CANONICAL CACTVS 3.341 "NC(=N)c1ccccc1" BEN SMILES CACTVS 3.341 "NC(=N)c1ccccc1" BEN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\c1ccccc1)/N" BEN SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(c1ccccc1)N" BEN InChI InChI 1.03 "InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)" BEN InChIKey InChI 1.03 PXXJHWLDUBFPOL-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 BEN "SYSTEMATIC NAME" ACDLabs 10.04 benzenecarboximidamide BEN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 benzenecarboximidamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BEN "Create component" 1999-07-08 PDBJ BEN "Modify descriptor" 2011-06-04 RCSB #