data_6RQ # _chem_comp.id 6RQ _chem_comp.name "5,6-dimethyl-1~{H}-benzimidazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-08 _chem_comp.pdbx_modified_date 2016-08-18 _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 161.204 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6RQ _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 5L8N _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 6RQ C4 C1 C 0 1 Y N N 59.818 -5.895 57.117 -0.516 -0.701 -0.001 C4 6RQ 1 6RQ C5 C2 C 0 1 Y N N 58.933 -6.467 58.028 -0.507 0.704 0.001 C5 6RQ 2 6RQ C6 C3 C 0 1 Y N N 57.944 -7.354 57.632 0.699 1.388 0.001 C6 6RQ 3 6RQ C7 C4 C 0 1 Y N N 57.850 -7.671 56.283 1.887 0.687 -0.001 C7 6RQ 4 6RQ C8 C5 C 0 1 N N N 56.784 -8.632 55.825 3.197 1.433 -0.001 C8 6RQ 5 6RQ C11 C6 C 0 1 Y N N 60.357 -5.115 59.066 -2.594 -0.038 0.000 C11 6RQ 6 6RQ C2 C7 C 0 1 Y N N 58.750 -7.095 55.343 1.884 -0.700 -0.003 C2 6RQ 7 6RQ C1 C8 C 0 1 N N N 58.647 -7.437 53.875 3.191 -1.451 0.002 C1 6RQ 8 6RQ C3 C9 C 0 1 Y N N 59.726 -6.205 55.764 0.696 -1.396 0.003 C3 6RQ 9 6RQ N9 N1 N 0 1 Y N N 59.304 -5.947 59.255 -1.835 1.097 0.002 N9 6RQ 10 6RQ N10 N2 N 0 1 Y N N 60.692 -5.054 57.791 -1.817 -1.093 -0.002 N10 6RQ 11 6RQ N12 N3 N 0 1 N N N 60.996 -4.417 60.128 -3.972 -0.069 -0.000 N12 6RQ 12 6RQ H1 H1 H 0 1 N N N 57.265 -7.787 58.352 0.708 2.468 0.002 H1 6RQ 13 6RQ H2 H2 H 0 1 N N N 57.178 -9.659 55.854 3.513 1.611 1.027 H2 6RQ 14 6RQ H3 H3 H 0 1 N N N 55.911 -8.556 56.490 3.952 0.840 -0.516 H3 6RQ 15 6RQ H4 H4 H 0 1 N N N 56.484 -8.383 54.796 3.072 2.387 -0.513 H4 6RQ 16 6RQ H5 H5 H 0 1 N N N 59.278 -8.311 53.656 3.505 -1.638 -1.025 H5 6RQ 17 6RQ H6 H6 H 0 1 N N N 57.601 -7.669 53.625 3.950 -0.857 0.511 H6 6RQ 18 6RQ H7 H7 H 0 1 N N N 58.986 -6.580 53.274 3.063 -2.400 0.522 H7 6RQ 19 6RQ H8 H8 H 0 1 N N N 60.405 -5.759 55.052 0.701 -2.476 0.001 H8 6RQ 20 6RQ H9 H9 H 0 1 N N N 58.869 -6.150 60.132 -2.165 2.010 0.003 H9 6RQ 21 6RQ H11 H11 H 0 1 N N N 61.746 -3.866 59.762 -4.476 0.759 0.001 H11 6RQ 22 6RQ H12 H12 H 0 1 N N N 60.334 -3.820 60.580 -4.438 -0.920 -0.001 H12 6RQ 23 # 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 6RQ C1 C2 SING N N 1 6RQ C2 C3 DOUB Y N 2 6RQ C2 C7 SING Y N 3 6RQ C3 C4 SING Y N 4 6RQ C8 C7 SING N N 5 6RQ C7 C6 DOUB Y N 6 6RQ C4 N10 SING Y N 7 6RQ C4 C5 DOUB Y N 8 6RQ C6 C5 SING Y N 9 6RQ N10 C11 DOUB Y N 10 6RQ C5 N9 SING Y N 11 6RQ C11 N9 SING Y N 12 6RQ C11 N12 SING N N 13 6RQ C6 H1 SING N N 14 6RQ C8 H2 SING N N 15 6RQ C8 H3 SING N N 16 6RQ C8 H4 SING N N 17 6RQ C1 H5 SING N N 18 6RQ C1 H6 SING N N 19 6RQ C1 H7 SING N N 20 6RQ C3 H8 SING N N 21 6RQ N9 H9 SING N N 22 6RQ N12 H11 SING N N 23 6RQ N12 H12 SING N N 24 # 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 6RQ InChI InChI 1.03 "InChI=1S/C9H11N3/c1-5-3-7-8(4-6(5)2)12-9(10)11-7/h3-4H,1-2H3,(H3,10,11,12)" 6RQ InChIKey InChI 1.03 YPFQISHSXCFZMU-UHFFFAOYSA-N 6RQ SMILES_CANONICAL CACTVS 3.385 "Cc1cc2[nH]c(N)nc2cc1C" 6RQ SMILES CACTVS 3.385 "Cc1cc2[nH]c(N)nc2cc1C" 6RQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1cc2c(cc1C)nc([nH]2)N" 6RQ SMILES "OpenEye OEToolkits" 2.0.5 "Cc1cc2c(cc1C)nc([nH]2)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 6RQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "5,6-dimethyl-1~{H}-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 6RQ "Create component" 2016-06-08 RCSB 6RQ "Initial release" 2016-08-23 RCSB #