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 #