data_270 # _chem_comp.id 270 _chem_comp.name 2H-BENZOIMIDAZOL-2-YLAMINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ZK-800270 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 133.151 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 270 _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 1QA0 _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 270 N1 N1 N 0 1 N N N 9.320 18.266 19.876 1.195 0.278 1.110 N1 270 1 270 C1 C1 C 0 1 N N N 8.911 18.547 18.648 0.029 0.395 1.995 C1 270 2 270 C2 C2 C 0 1 Y N N 9.481 19.449 20.495 0.751 0.128 -0.103 C2 270 3 270 C3 C3 C 0 1 Y N N 9.895 19.713 21.814 1.423 -0.037 -1.399 C3 270 4 270 C4 C4 C 0 1 Y N N 10.011 21.077 22.179 0.684 -0.174 -2.519 C4 270 5 270 C5 C5 C 0 1 Y N N 9.696 22.100 21.261 -0.721 -0.165 -2.505 C5 270 6 270 C6 C6 C 0 1 Y N N 9.243 21.824 19.940 -1.436 -0.020 -1.371 C6 270 7 270 C7 C7 C 0 1 Y N N 9.161 20.464 19.582 -0.737 0.137 -0.088 C7 270 8 270 N3 N3 N 0 1 N N N 8.805 19.879 18.433 -1.155 0.292 1.134 N3 270 9 270 N2 N2 N 0 1 N N N 8.631 17.631 17.744 0.032 -0.694 2.980 N2 270 10 270 H1 H1 H 0 1 N N N 8.735 17.795 17.843 0.040 1.358 2.504 H1 270 11 270 H3 H3 H 0 1 N N N 10.116 18.896 22.522 2.501 -0.050 -1.455 H3 270 12 270 H4 H4 H 0 1 N N N 10.351 21.346 23.192 1.192 -0.294 -3.464 H4 270 13 270 H5 H5 H 0 1 N N N 9.807 23.148 21.586 -1.250 -0.279 -3.440 H5 270 14 270 H6 H6 H 0 1 N N N 8.969 22.622 19.230 -2.515 -0.018 -1.405 H6 270 15 270 H21 1H2 H 0 1 N N N 8.316 17.847 16.798 -0.784 -0.566 3.557 H21 270 16 270 H22 2H2 H 0 1 N N N 7.940 17.003 18.155 -0.108 -1.551 2.465 H22 270 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 270 N1 C1 SING N N 1 270 N1 C2 DOUB N N 2 270 C1 N3 SING N N 3 270 C1 N2 SING N N 4 270 C1 H1 SING N N 5 270 C2 C3 SING Y N 6 270 C2 C7 SING Y N 7 270 C3 C4 DOUB Y N 8 270 C3 H3 SING N N 9 270 C4 C5 SING Y N 10 270 C4 H4 SING N N 11 270 C5 C6 DOUB Y N 12 270 C5 H5 SING N N 13 270 C6 C7 SING Y N 14 270 C6 H6 SING N N 15 270 C7 N3 DOUB N N 16 270 N2 H21 SING N N 17 270 N2 H22 SING N N 18 # # 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 270 SMILES ACDLabs 10.04 N1=C2C=CC=CC2=NC1N 270 SMILES_CANONICAL CACTVS 3.341 NC1N=C2C=CC=CC2=N1 270 SMILES CACTVS 3.341 NC1N=C2C=CC=CC2=N1 270 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=CC2=NC(N=C2C=C1)N" 270 SMILES "OpenEye OEToolkits" 1.5.0 "C1=CC2=NC(N=C2C=C1)N" 270 InChI InChI 1.03 "InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4,7H,8H2" 270 InChIKey InChI 1.03 DERVZEOWPBCBHO-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 270 "SYSTEMATIC NAME" ACDLabs 10.04 2H-benzimidazol-2-amine 270 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2H-benzimidazol-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 270 "Create component" 1999-07-08 PDBJ 270 "Modify descriptor" 2011-06-04 RCSB 270 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 270 _pdbx_chem_comp_synonyms.name ZK-800270 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##