data_4MZ # _chem_comp.id 4MZ _chem_comp.name 4-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 2000-01-20 _chem_comp.pdbx_modified_date 2011-06-04 _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 4MZ _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 1G0E _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 4MZ CG CG C 0 1 Y N N 3.343 -0.912 7.931 -0.003 0.001 0.691 CG 4MZ 1 4MZ ND1 ND1 N 0 1 Y N N 2.331 -0.133 7.356 -1.088 -0.002 -0.097 ND1 4MZ 2 4MZ CD2 CD2 C 0 1 Y N N 4.455 -0.091 8.085 1.086 -0.000 -0.099 CD2 4MZ 3 4MZ CE1 CE1 C 0 1 Y N N 2.833 1.089 7.185 -0.712 0.001 -1.346 CE1 4MZ 4 4MZ NE2 NE2 N 0 1 Y N N 4.105 1.148 7.612 0.637 -0.000 -1.392 NE2 4MZ 5 4MZ C4 C4 C 0 1 N N N 3.236 -2.444 8.328 -0.004 0.000 2.198 C4 4MZ 6 4MZ HD2 HD2 H 0 1 N N N 5.435 -0.371 8.505 2.116 -0.001 0.224 HD2 4MZ 7 4MZ HE1 HE1 H 0 1 N N N 2.273 1.934 6.750 -1.371 0.002 -2.202 HE1 4MZ 8 4MZ HE2 HE2 H 0 1 N N N 4.695 1.979 7.582 1.185 -0.001 -2.192 HE2 4MZ 9 4MZ H41 1H4 H 0 1 N N N 4.041 -3.064 8.785 -0.002 1.028 2.562 H41 4MZ 10 4MZ H42 2H4 H 0 1 N N N 2.352 -2.531 9.001 -0.895 -0.511 2.561 H42 4MZ 11 4MZ H43 3H4 H 0 1 N N N 2.909 -2.983 7.408 0.884 -0.515 2.561 H43 4MZ 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 4MZ CG ND1 SING Y N 1 4MZ CG CD2 DOUB Y N 2 4MZ CG C4 SING N N 3 4MZ ND1 CE1 DOUB Y N 4 4MZ CD2 NE2 SING Y N 5 4MZ CD2 HD2 SING N N 6 4MZ CE1 NE2 SING Y N 7 4MZ CE1 HE1 SING N N 8 4MZ NE2 HE2 SING N N 9 4MZ C4 H41 SING N N 10 4MZ C4 H42 SING N N 11 4MZ C4 H43 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 4MZ SMILES ACDLabs 10.04 "n1c(cnc1)C" 4MZ SMILES_CANONICAL CACTVS 3.341 "Cc1c[nH]cn1" 4MZ SMILES CACTVS 3.341 "Cc1c[nH]cn1" 4MZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c[nH]cn1" 4MZ SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c[nH]cn1" 4MZ InChI InChI 1.03 "InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)" 4MZ InChIKey InChI 1.03 XLSZMDLNRCVEIJ-UHFFFAOYSA-N # 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 4MZ "SYSTEMATIC NAME" ACDLabs 10.04 4-methyl-1H-imidazole 4MZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-methyl-1H-imidazole # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4MZ "Create component" 2000-01-20 RCSB 4MZ "Modify descriptor" 2011-06-04 RCSB #