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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)/f/h10H 
5MB InChIKey         InChI                1.02b RWXZXCZBMQPOBF-KZFATGLACW                                          
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                                                
# 
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 
# 
