data_8P7 # _chem_comp.id 8P7 _chem_comp.name "2-methyl-1~{H}-benzimidazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-24 _chem_comp.pdbx_modified_date 2017-03-10 _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 132.163 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8P7 _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 5PHI _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 8P7 N1 N1 N 0 1 Y N N 8.723 11.395 9.456 1.147 -1.095 0.003 N1 8P7 1 8P7 C4 C1 C 0 1 Y N N 11.231 11.728 9.808 -1.386 -1.384 -0.001 C4 8P7 2 8P7 C5 C2 C 0 1 Y N N 12.467 11.300 9.386 -2.569 -0.676 -0.001 C5 8P7 3 8P7 C6 C3 C 0 1 Y N N 12.567 10.314 8.403 -2.557 0.712 -0.000 C6 8P7 4 8P7 C7 C4 C 0 1 Y N N 11.432 9.769 7.849 -1.376 1.399 0.000 C7 8P7 5 8P7 C8 C5 C 0 1 Y N N 10.180 10.198 8.267 -0.166 0.702 0.000 C8 8P7 6 8P7 C1 C6 C 0 1 N N N 6.550 10.527 8.584 3.410 0.067 -0.003 C1 8P7 7 8P7 C2 C7 C 0 1 Y N N 8.034 10.598 8.660 1.903 0.036 0.001 C2 8P7 8 8P7 C3 C8 C 0 1 Y N N 10.081 11.179 9.250 -0.177 -0.703 -0.001 C3 8P7 9 8P7 N2 N2 N 0 1 Y N N 8.896 9.855 7.916 1.137 1.087 0.001 N2 8P7 10 8P7 H1 H1 H 0 1 N N N 8.331 12.049 10.103 1.477 -2.007 0.004 H1 8P7 11 8P7 H2 H2 H 0 1 N N N 11.153 12.489 10.571 -1.401 -2.464 -0.001 H2 8P7 12 8P7 H3 H3 H 0 1 N N N 13.361 11.727 9.815 -3.511 -1.204 -0.002 H3 8P7 13 8P7 H4 H4 H 0 1 N N N 13.540 9.978 8.076 -3.491 1.254 -0.000 H4 8P7 14 8P7 H5 H5 H 0 1 N N N 11.515 9.007 7.088 -1.379 2.479 0.001 H5 8P7 15 8P7 H6 H6 H 0 1 N N N 6.256 9.780 7.832 3.771 0.074 -1.031 H6 8P7 16 8P7 H7 H7 H 0 1 N N N 6.146 10.238 9.565 3.756 0.965 0.510 H7 8P7 17 8P7 H8 H8 H 0 1 N N N 6.150 11.511 8.298 3.793 -0.815 0.511 H8 8P7 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 8P7 C7 C8 DOUB Y N 1 8P7 C7 C6 SING Y N 2 8P7 N2 C8 SING Y N 3 8P7 N2 C2 DOUB Y N 4 8P7 C8 C3 SING Y N 5 8P7 C6 C5 DOUB Y N 6 8P7 C1 C2 SING N N 7 8P7 C2 N1 SING Y N 8 8P7 C3 N1 SING Y N 9 8P7 C3 C4 DOUB Y N 10 8P7 C5 C4 SING Y N 11 8P7 N1 H1 SING N N 12 8P7 C4 H2 SING N N 13 8P7 C5 H3 SING N N 14 8P7 C6 H4 SING N N 15 8P7 C7 H5 SING N N 16 8P7 C1 H6 SING N N 17 8P7 C1 H7 SING N N 18 8P7 C1 H8 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 8P7 InChI InChI 1.03 "InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)" 8P7 InChIKey InChI 1.03 LDZYRENCLPUXAX-UHFFFAOYSA-N 8P7 SMILES_CANONICAL CACTVS 3.385 "Cc1[nH]c2ccccc2n1" 8P7 SMILES CACTVS 3.385 "Cc1[nH]c2ccccc2n1" 8P7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1[nH]c2ccccc2n1" 8P7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1[nH]c2ccccc2n1" # 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 8P7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-methyl-1~{H}-benzimidazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8P7 "Create component" 2017-02-24 RCSB 8P7 "Initial release" 2017-03-15 RCSB #