data_DMD # _chem_comp.id DMD _chem_comp.name 5,6-DIMETHYLBENZIMIDAZOLE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-09-16 _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 ? _chem_comp.formula_weight 146.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DMD _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 1D0S _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 DMD N3 N3 N 0 1 Y N N 56.750 41.698 14.441 1.058 -0.001 -2.262 N3 DMD 1 DMD N1 N1 N 0 1 Y N N 57.415 41.178 12.379 -1.123 0.000 -2.218 N1 DMD 2 DMD C2 C2 C 0 1 Y N N 56.563 40.932 13.347 -0.084 -0.000 -3.001 C2 DMD 3 DMD C7A C7A C 0 1 Y N N 58.239 42.210 12.874 -0.717 0.001 -0.922 C7A DMD 4 DMD C3A C3A C 0 1 Y N N 57.810 42.546 14.135 0.687 -0.000 -0.932 C3A DMD 5 DMD C4 C4 C 0 1 Y N N 58.461 43.539 14.856 1.387 0.000 0.265 C4 DMD 6 DMD C5 C5 C 0 1 Y N N 59.549 44.210 14.302 0.697 0.001 1.459 C5 DMD 7 DMD C6 C6 C 0 1 Y N N 59.983 43.887 13.009 -0.690 -0.002 1.469 C6 DMD 8 DMD C7 C7 C 0 1 Y N N 59.327 42.882 12.300 -1.395 0.002 0.299 C7 DMD 9 DMD C8 C8 C 0 1 N N N 60.248 45.316 15.082 1.454 0.001 2.762 C8 DMD 10 DMD C9 C9 C 0 1 N N N 61.171 44.627 12.411 -1.426 -0.001 2.784 C9 DMD 11 DMD HN31 1HN3 H 0 0 N N N 56.211 41.647 15.305 1.965 -0.002 -2.606 HN31 DMD 12 DMD H21 1H2 H 0 1 N N N 55.775 40.165 13.251 -0.122 -0.001 -4.080 H21 DMD 13 DMD H41 1H4 H 0 1 N N N 58.113 43.795 15.870 2.467 -0.000 0.263 H41 DMD 14 DMD H71 1H7 H 0 1 N N N 59.668 42.618 11.284 -2.475 0.003 0.318 H71 DMD 15 DMD H81 1H8 H 0 1 N N N 61.118 45.853 14.638 1.638 1.028 3.075 H81 DMD 16 DMD H82 2H8 H 0 1 N N N 59.484 46.071 15.379 0.867 -0.511 3.523 H82 DMD 17 DMD H83 3H8 H 0 1 N N N 60.555 44.906 16.072 2.406 -0.513 2.628 H83 DMD 18 DMD H91 1H9 H 0 1 N N N 61.516 44.370 11.382 -1.609 -1.029 3.099 H91 DMD 19 DMD H92 2H9 H 0 1 N N N 60.966 45.722 12.454 -0.825 0.507 3.537 H92 DMD 20 DMD H93 3H9 H 0 1 N N N 62.035 44.536 13.109 -2.378 0.517 2.667 H93 DMD 21 # 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 DMD N3 C2 SING Y N 1 DMD N3 C3A SING Y N 2 DMD N3 HN31 SING N N 3 DMD N1 C2 DOUB Y N 4 DMD N1 C7A SING Y N 5 DMD C2 H21 SING N N 6 DMD C7A C3A DOUB Y N 7 DMD C7A C7 SING Y N 8 DMD C3A C4 SING Y N 9 DMD C4 C5 DOUB Y N 10 DMD C4 H41 SING N N 11 DMD C5 C6 SING Y N 12 DMD C5 C8 SING N N 13 DMD C6 C7 DOUB Y N 14 DMD C6 C9 SING N N 15 DMD C7 H71 SING N N 16 DMD C8 H81 SING N N 17 DMD C8 H82 SING N N 18 DMD C8 H83 SING N N 19 DMD C9 H91 SING N N 20 DMD C9 H92 SING N N 21 DMD C9 H93 SING N N 22 # 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 DMD SMILES ACDLabs 10.04 "n2c1cc(c(cc1nc2)C)C" DMD SMILES_CANONICAL CACTVS 3.341 "Cc1cc2[nH]cnc2cc1C" DMD SMILES CACTVS 3.341 "Cc1cc2[nH]cnc2cc1C" DMD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc2c(cc1C)nc[nH]2" DMD SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc2c(cc1C)nc[nH]2" DMD InChI InChI 1.03 "InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)" DMD InChIKey InChI 1.03 LJUQGASMPRMWIW-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 DMD "SYSTEMATIC NAME" ACDLabs 10.04 5,6-dimethyl-1H-benzimidazole DMD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5,6-dimethyl-1H-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 DMD "Create component" 1999-09-16 RCSB DMD "Modify descriptor" 2011-06-04 RCSB #