data_1M2
# 
_chem_comp.id                                    1M2 
_chem_comp.name                                  N-methyl-1H-benzimidazol-2-amine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H9 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-03-26 
_chem_comp.pdbx_modified_date                    2013-04-26 
_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                        147.177 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1M2 
_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        4JMZ 
_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 
1M2 C01 C01 C 0 1 N N N 30.144 88.657 42.012 -3.746 0.641  -0.001 C01 1M2 1  
1M2 N02 N02 N 0 1 N N N 29.116 89.472 42.639 -2.849 -0.517 -0.001 N02 1M2 2  
1M2 C03 C03 C 0 1 Y N N 29.323 89.992 43.993 -1.482 -0.331 -0.001 C03 1M2 3  
1M2 N04 N04 N 0 1 Y N N 30.492 89.958 44.714 -0.856 0.883  0.000  N04 1M2 4  
1M2 C05 C05 C 0 1 Y N N 30.250 90.535 45.942 0.508  0.641  0.000  C05 1M2 5  
1M2 C06 C06 C 0 1 Y N N 31.094 90.751 47.088 1.629  1.457  0.001  C06 1M2 6  
1M2 C07 C07 C 0 1 Y N N 30.555 91.381 48.196 2.888  0.894  0.000  C07 1M2 7  
1M2 C08 C08 C 0 1 Y N N 29.205 91.750 48.202 3.041  -0.485 -0.001 C08 1M2 8  
1M2 C09 C09 C 0 1 Y N N 28.375 91.503 47.096 1.939  -1.310 -0.002 C09 1M2 9  
1M2 C10 C10 C 0 1 Y N N 28.925 90.905 45.959 0.657  -0.755 -0.001 C10 1M2 10 
1M2 N11 N11 N 0 1 Y N N 28.373 90.569 44.746 -0.592 -1.291 0.004  N11 1M2 11 
1M2 H1  H1  H 0 1 N N N 29.814 88.360 41.005 -3.562 1.244  -0.890 H1  1M2 12 
1M2 H2  H2  H 0 1 N N N 31.076 89.237 41.936 -4.781 0.299  -0.001 H2  1M2 13 
1M2 H3  H3  H 0 1 N N N 30.320 87.757 42.620 -3.562 1.242  0.890  H3  1M2 14 
1M2 H4  H4  H 0 1 N N N 28.971 90.263 42.044 -3.216 -1.415 -0.002 H4  1M2 15 
1M2 H5  H5  H 0 1 N N N 31.364 89.581 44.403 -1.286 1.752  0.001  H5  1M2 16 
1M2 H6  H6  H 0 1 N N N 32.125 90.429 47.083 1.516  2.531  0.001  H6  1M2 17 
1M2 H7  H7  H 0 1 N N N 31.176 91.588 49.055 3.761  1.531  0.001  H7  1M2 18 
1M2 H8  H8  H 0 1 N N N 28.793 92.235 49.075 4.032  -0.914 -0.002 H8  1M2 19 
1M2 H9  H9  H 0 1 N N N 27.329 91.771 47.124 2.066  -2.382 -0.004 H9  1M2 20 
# 
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 
1M2 C01 N02 SING N N 1  
1M2 N02 C03 SING N N 2  
1M2 C03 N04 SING Y N 3  
1M2 C03 N11 DOUB Y N 4  
1M2 N04 C05 SING Y N 5  
1M2 N11 C10 SING Y N 6  
1M2 C05 C10 DOUB Y N 7  
1M2 C05 C06 SING Y N 8  
1M2 C10 C09 SING Y N 9  
1M2 C06 C07 DOUB Y N 10 
1M2 C09 C08 DOUB Y N 11 
1M2 C07 C08 SING Y N 12 
1M2 C01 H1  SING N N 13 
1M2 C01 H2  SING N N 14 
1M2 C01 H3  SING N N 15 
1M2 N02 H4  SING N N 16 
1M2 N04 H5  SING N N 17 
1M2 C06 H6  SING N N 18 
1M2 C07 H7  SING N N 19 
1M2 C08 H8  SING N N 20 
1M2 C09 H9  SING N N 21 
# 
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 
1M2 SMILES           ACDLabs              12.01 n2c1ccccc1nc2NC                                                       
1M2 InChI            InChI                1.03  "InChI=1S/C8H9N3/c1-9-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,9,10,11)" 
1M2 InChIKey         InChI                1.03  ALBBQFWHUCTZFM-UHFFFAOYSA-N                                           
1M2 SMILES_CANONICAL CACTVS               3.370 "CNc1[nH]c2ccccc2n1"                                                  
1M2 SMILES           CACTVS               3.370 "CNc1[nH]c2ccccc2n1"                                                  
1M2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNc1[nH]c2ccccc2n1"                                                  
1M2 SMILES           "OpenEye OEToolkits" 1.7.6 "CNc1[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 
1M2 "SYSTEMATIC NAME" ACDLabs              12.01 N-methyl-1H-benzimidazol-2-amine 
1M2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 N-methyl-1H-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 
1M2 "Create component" 2013-03-26 RCSB 
1M2 "Initial release"  2013-05-01 RCSB 
# 
