data_1MZ
# 
_chem_comp.id                                    1MZ 
_chem_comp.name                                  1-METHYLIMIDAZOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H7 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_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                        83.112 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1MZ 
_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        1DUO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
1MZ N1   N1   N 0 1 Y N N -8.629  29.447 -6.702 0.682  0.005  0.001  N1   1MZ 1  
1MZ C2   C2   C 0 1 Y N N -8.061  31.474 -7.522 -0.142 -1.064 -0.003 C2   1MZ 2  
1MZ N3   N3   N 1 1 Y N N -7.082  30.556 -7.780 -1.376 -0.641 0.002  N3   1MZ 3  
1MZ C4   C4   C 0 1 Y N N -7.440  29.363 -7.283 -1.384 0.701  0.000  C4   1MZ 4  
1MZ C5   C5   C 0 1 Y N N -9.028  30.789 -6.843 -0.106 1.124  -0.001 C5   1MZ 5  
1MZ CM1  CM1  C 0 1 N N N -9.446  28.276 -6.020 2.147  -0.026 0.001  CM1  1MZ 6  
1MZ H2   H2   H 0 1 N N N -8.210  32.547 -7.726 0.169  -2.098 -0.003 H2   1MZ 7  
1MZ HN3  HN3  H 0 1 N N N -6.207  30.735 -8.273 -2.164 -1.207 0.003  HN3  1MZ 8  
1MZ H4   H4   H 0 1 N N N -6.971  28.364 -7.261 -2.262 1.330  -0.001 H4   1MZ 9  
1MZ H5   H5   H 0 1 N N N -9.668  31.681 -6.746 0.232  2.150  -0.002 H5   1MZ 10 
1MZ HM11 1HM1 H 0 0 N N N -9.726  27.275 -5.615 2.530  0.855  -0.515 HM11 1MZ 11 
1MZ HM12 2HM1 H 0 0 N N N -9.647  28.829 -5.073 2.510  -0.032 1.029  HM12 1MZ 12 
1MZ HM13 3HM1 H 0 0 N N N -10.334 28.369 -6.686 2.491  -0.925 -0.511 HM13 1MZ 13 
# 
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 
1MZ N1  C2   SING Y N 1  
1MZ N1  C5   SING Y N 2  
1MZ N1  CM1  SING N N 3  
1MZ C2  N3   DOUB Y N 4  
1MZ C2  H2   SING N N 5  
1MZ N3  C4   SING Y N 6  
1MZ N3  HN3  SING N N 7  
1MZ C4  C5   DOUB Y N 8  
1MZ C4  H4   SING N N 9  
1MZ C5  H5   SING N N 10 
1MZ CM1 HM11 SING N N 11 
1MZ CM1 HM12 SING N N 12 
1MZ CM1 HM13 SING N N 13 
# 
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 
1MZ SMILES           ACDLabs              10.04 c1c[nH+]cn1C                                                
1MZ InChI            InChI                1.02b InChI=1/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3/p+1/fC4H7N2/h5H/q+1 
1MZ InChIKey         InChI                1.02b MCTWTZJPVLRJOU-RLUWTPSRCP                                   
1MZ SMILES_CANONICAL CACTVS               3.341 Cn1cc[nH+]c1                                                
1MZ SMILES           CACTVS               3.341 Cn1cc[nH+]c1                                                
1MZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1cc[nH+]c1                                                
1MZ SMILES           "OpenEye OEToolkits" 1.5.0 Cn1cc[nH+]c1                                                
# 
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 
1MZ "SYSTEMATIC NAME" ACDLabs              10.04 1-methyl-1H-imidazol-3-ium 
1MZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-methylimidazol-3-ium     
# 
