data_5MB # _chem_comp.id 5MB _chem_comp.name 5-METHYLBENZIMIDAZOLE _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 2001-07-03 _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 132.163 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5MB _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 1JHM _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 5MB N3 N3 N 0 1 Y N N 56.464 41.650 14.497 -1.273 0.001 -1.738 N3 5MB 1 5MB N1 N1 N 0 1 Y N N 57.052 40.958 12.457 0.872 -0.000 -2.129 N1 5MB 2 5MB C2 C2 C 0 1 Y N N 56.205 40.802 13.495 -0.301 0.000 -2.689 C2 5MB 3 5MB C7A C7A C 0 1 Y N N 57.928 41.983 12.844 0.734 -0.000 -0.778 C7A 5MB 4 5MB C3A C3A C 0 1 Y N N 57.564 42.402 14.100 -0.645 0.001 -0.508 C3A 5MB 5 5MB C4 C4 C 0 1 Y N N 58.293 43.411 14.728 -1.091 -0.004 0.805 C4 5MB 6 5MB C5 C5 C 0 1 Y N N 59.367 44.006 14.082 -0.177 0.001 1.837 C5 5MB 7 5MB C6 C6 C 0 1 Y N N 59.757 43.578 12.789 1.184 -0.000 1.570 C6 5MB 8 5MB C7 C7 C 0 1 Y N N 59.055 42.551 12.189 1.642 -0.000 0.283 C7 5MB 9 5MB C8 C8 C 0 1 N N N 60.106 45.125 14.789 -0.660 0.001 3.264 C8 5MB 10 5MB HN31 1HN3 H 0 0 N N N 55.939 41.709 15.369 -2.231 0.002 -1.894 HN31 5MB 11 5MB H21 1H2 H 0 1 N N N 55.388 40.060 13.521 -0.478 0.000 -3.755 H21 5MB 12 5MB H41 1H4 H 0 1 N N N 58.017 43.741 15.743 -2.150 -0.009 1.018 H41 5MB 13 5MB H61 1H6 H 0 1 N N N 60.602 44.041 12.252 1.889 -0.000 2.388 H61 5MB 14 5MB H71 1H7 H 0 1 N N N 59.389 42.190 11.201 2.704 -0.001 0.086 H71 5MB 15 5MB H81 1H8 H 0 1 N N N 60.969 45.603 14.269 -0.775 1.029 3.609 H81 5MB 16 5MB H82 2H8 H 0 1 N N N 59.374 45.915 15.079 -1.619 -0.511 3.324 H82 5MB 17 5MB H83 3H8 H 0 1 N N N 60.440 44.763 15.789 0.066 -0.512 3.894 H83 5MB 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 5MB N3 C2 SING Y N 1 5MB N3 C3A SING Y N 2 5MB N3 HN31 SING N N 3 5MB N1 C2 DOUB Y N 4 5MB N1 C7A SING Y N 5 5MB C2 H21 SING N N 6 5MB C7A C3A DOUB Y N 7 5MB C7A C7 SING Y N 8 5MB C3A C4 SING Y N 9 5MB C4 C5 DOUB Y N 10 5MB C4 H41 SING N N 11 5MB C5 C6 SING Y N 12 5MB C5 C8 SING N N 13 5MB C6 C7 DOUB Y N 14 5MB C6 H61 SING N N 15 5MB C7 H71 SING N N 16 5MB C8 H81 SING N N 17 5MB C8 H82 SING N N 18 5MB C8 H83 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 5MB SMILES ACDLabs 10.04 "n2c1ccc(cc1nc2)C" 5MB SMILES_CANONICAL CACTVS 3.341 "Cc1ccc2nc[nH]c2c1" 5MB SMILES CACTVS 3.341 "Cc1ccc2nc[nH]c2c1" 5MB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc2c(c1)[nH]cn2" 5MB SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc2c(c1)[nH]cn2" 5MB InChI InChI 1.03 "InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)" 5MB InChIKey InChI 1.03 RWXZXCZBMQPOBF-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 5MB "SYSTEMATIC NAME" ACDLabs 10.04 6-methyl-1H-benzimidazole 5MB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-methyl-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 5MB "Create component" 2001-07-03 RCSB 5MB "Modify descriptor" 2011-06-04 RCSB #