data_2MZ
# 
_chem_comp.id                                    2MZ 
_chem_comp.name                                  2-METHYLIMIDAZOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H6 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        82.104 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2MZ 
_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        1AEU 
_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 
2MZ N1  N1  N 0 1 Y N N -9.484  52.493 110.857 1.069  -0.000 -0.130 N1  2MZ 1  
2MZ C2  C2  C 0 1 Y N N -10.671 52.995 110.477 -0.027 0.001  0.657  C2  2MZ 2  
2MZ N3  N3  N 0 1 Y N N -10.876 54.073 111.253 -1.088 -0.002 -0.102 N3  2MZ 3  
2MZ C4  C4  C 0 1 Y N N -9.817  54.256 112.128 -0.711 0.001  -1.389 C4  2MZ 4  
2MZ C5  C5  C 0 1 Y N N -8.934  53.254 111.877 0.635  -0.000 -1.428 C5  2MZ 5  
2MZ C6  C6  C 0 1 N N N -11.588 52.446 109.442 -0.025 0.000  2.164  C6  2MZ 6  
2MZ HN1 HN1 H 0 1 N N N -9.065  51.663 110.436 1.992  -0.002 0.167  HN1 2MZ 7  
2MZ H4  H4  H 0 1 N N N -9.698  55.051 112.883 -1.371 0.003  -2.244 H4  2MZ 8  
2MZ H5  H5  H 0 1 N N N -7.972  53.092 112.392 1.253  -0.000 -2.314 H5  2MZ 9  
2MZ H61 1H6 H 0 1 N N N -12.573 52.862 109.126 -0.023 1.028  2.528  H61 2MZ 10 
2MZ H62 2H6 H 0 1 N N N -10.981 52.352 108.511 -0.916 -0.511 2.528  H62 2MZ 11 
2MZ H63 3H6 H 0 1 N N N -11.780 51.386 109.732 0.863  -0.515 2.526  H63 2MZ 12 
# 
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 
2MZ N1 C2  SING Y N 1  
2MZ N1 C5  SING Y N 2  
2MZ N1 HN1 SING N N 3  
2MZ C2 N3  DOUB Y N 4  
2MZ C2 C6  SING N N 5  
2MZ N3 C4  SING Y N 6  
2MZ C4 C5  DOUB Y N 7  
2MZ C4 H4  SING N N 8  
2MZ C5 H5  SING N N 9  
2MZ C6 H61 SING N N 10 
2MZ C6 H62 SING N N 11 
2MZ C6 H63 SING N N 12 
# 
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 
2MZ SMILES           ACDLabs              10.04 n1ccnc1C                                              
2MZ InChI            InChI                1.02b InChI=1/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)/f/h5H 
2MZ InChIKey         InChI                1.02b LXBGSDVWAMZHDD-JSWHHWTPCT                             
2MZ SMILES_CANONICAL CACTVS               3.341 Cc1[nH]ccn1                                           
2MZ SMILES           CACTVS               3.341 Cc1[nH]ccn1                                           
2MZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1[nH]ccn1                                           
2MZ SMILES           "OpenEye OEToolkits" 1.5.0 Cc1[nH]ccn1                                           
# 
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 
2MZ "SYSTEMATIC NAME" ACDLabs              10.04 2-methyl-1H-imidazole 
2MZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-methyl-1H-imidazole 
# 
