data_2EZ
# 
_chem_comp.id                                    2EZ 
_chem_comp.name                                  2-ETHYLIMIDAZOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H8 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                        96.130 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2EZ 
_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        1AEQ 
_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 
2EZ N1  N1  N 0 1 Y N N 32.797 93.417 49.495 -1.088 -0.084 -0.727 N1  2EZ 1  
2EZ C2  C2  C 0 1 Y N N 32.928 93.250 48.170 -0.157 0.221  0.201  C2  2EZ 2  
2EZ N3  N3  N 0 1 Y N N 31.810 93.766 47.628 1.013  0.254  -0.374 N3  2EZ 3  
2EZ C4  C4  C 0 1 Y N N 30.969 94.261 48.613 0.874  -0.035 -1.677 C4  2EZ 4  
2EZ C5  C5  C 0 1 Y N N 31.594 94.039 49.798 -0.433 -0.247 -1.918 C5  2EZ 5  
2EZ C6  C6  C 0 1 N N N 34.080 92.620 47.446 -0.426 0.488  1.659  C6  2EZ 6  
2EZ C7  C7  C 0 1 N N N 34.009 91.090 47.601 0.337  -0.526 2.512  C7  2EZ 7  
2EZ HN1 HN1 H 0 1 N N N 33.502 93.117 50.167 -2.042 -0.172 -0.579 HN1 2EZ 8  
2EZ H4  H4  H 0 1 N N N 29.985 94.742 48.478 1.670  -0.086 -2.404 H4  2EZ 9  
2EZ H5  H5  H 0 1 N N N 31.206 94.307 50.795 -0.879 -0.498 -2.869 H5  2EZ 10 
2EZ H61 1H6 H 0 1 N N N 34.128 92.933 46.377 -1.494 0.396  1.854  H61 2EZ 11 
2EZ H62 2H6 H 0 1 N N N 35.061 93.031 47.777 -0.096 1.496  1.911  H62 2EZ 12 
2EZ H71 1H7 H 0 1 N N N 34.865 90.621 47.062 0.143  -0.333 3.567  H71 2EZ 13 
2EZ H72 2H7 H 0 1 N N N 33.961 90.776 48.670 0.007  -1.534 2.261  H72 2EZ 14 
2EZ H73 3H7 H 0 1 N N N 33.027 90.678 47.269 1.406  -0.434 2.317  H73 2EZ 15 
# 
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 
2EZ N1 C2  SING Y N 1  
2EZ N1 C5  SING Y N 2  
2EZ N1 HN1 SING N N 3  
2EZ C2 N3  DOUB Y N 4  
2EZ C2 C6  SING N N 5  
2EZ N3 C4  SING Y N 6  
2EZ C4 C5  DOUB Y N 7  
2EZ C4 H4  SING N N 8  
2EZ C5 H5  SING N N 9  
2EZ C6 C7  SING N N 10 
2EZ C6 H61 SING N N 11 
2EZ C6 H62 SING N N 12 
2EZ C7 H71 SING N N 13 
2EZ C7 H72 SING N N 14 
2EZ C7 H73 SING N N 15 
# 
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 
2EZ SMILES           ACDLabs              10.04 n1ccnc1CC                                                   
2EZ InChI            InChI                1.02b InChI=1/C5H8N2/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3,(H,6,7)/f/h6H 
2EZ InChIKey         InChI                1.02b PQAMFDRRWURCFQ-BRMMOCHJCW                                   
2EZ SMILES_CANONICAL CACTVS               3.341 CCc1[nH]ccn1                                                
2EZ SMILES           CACTVS               3.341 CCc1[nH]ccn1                                                
2EZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCc1[nH]ccn1                                                
2EZ SMILES           "OpenEye OEToolkits" 1.5.0 CCc1[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 
2EZ "SYSTEMATIC NAME" ACDLabs              10.04 2-ethyl-1H-imidazole 
2EZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-ethyl-1H-imidazole 
# 
