data_NVI
# 
_chem_comp.id                                    NVI 
_chem_comp.name                                  1-VINYLIMIDAZOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 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                        95.122 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NVI 
_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        1AEJ 
_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 
NVI N1  N1  N 1 1 Y N N 31.558 93.597 47.890 0.280  -0.237 0.000  N1  NVI 1  
NVI C2  C2  C 0 1 Y N N 32.173 93.427 49.069 -0.720 -1.089 0.001  C2  NVI 2  
NVI N3  N3  N 0 1 Y N N 33.361 92.860 48.836 -1.877 -0.393 0.000  N3  NVI 3  
NVI C4  C4  C 0 1 Y N N 33.518 92.644 47.479 -1.555 0.938  -0.002 C4  NVI 4  
NVI C5  C5  C 0 1 Y N N 32.383 93.105 46.885 -0.213 1.019  0.004  C5  NVI 5  
NVI C6  C6  C 0 1 N N N 30.263 94.182 47.685 1.613  -0.571 0.000  C6  NVI 6  
NVI C7  C7  C 0 1 N N N 29.622 94.119 46.523 2.534  0.381  -0.001 C7  NVI 7  
NVI H2  H2  H 0 1 N N N 31.761 93.676 50.036 -0.632 -2.165 0.002  H2  NVI 8  
NVI HN3 HN3 H 0 1 N N N 34.028 92.607 49.556 -2.772 -0.768 0.000  HN3 NVI 9  
NVI H4  H4  H 0 1 N N N 34.407 92.196 47.064 -2.248 1.766  -0.004 H4  NVI 10 
NVI H5  H5  H 0 1 N N N 32.094 93.144 45.846 0.368  1.929  0.005  H5  NVI 11 
NVI H6  H6  H 0 1 N N N 29.873 94.670 48.569 1.909  -1.610 0.001  H6  NVI 12 
NVI H71 1H7 H 0 1 N N N 30.007 93.588 45.656 3.582  0.118  -0.001 H71 NVI 13 
NVI H72 2H7 H 0 1 N N N 28.658 94.606 46.417 2.238  1.419  -0.007 H72 NVI 14 
# 
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 
NVI N1 C2  DOUB Y N 1  
NVI N1 C5  SING Y N 2  
NVI N1 C6  SING N N 3  
NVI C2 N3  SING Y N 4  
NVI C2 H2  SING N N 5  
NVI N3 C4  SING Y N 6  
NVI N3 HN3 SING N N 7  
NVI C4 C5  DOUB Y N 8  
NVI C4 H4  SING N N 9  
NVI C5 H5  SING N N 10 
NVI C6 C7  DOUB N N 11 
NVI C6 H6  SING N N 12 
NVI C7 H71 SING N N 13 
NVI C7 H72 SING N N 14 
# 
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 
NVI SMILES           ACDLabs              10.04 C=C\[n+]1ccnc1                                                
NVI InChI            InChI                1.02b InChI=1/C5H6N2/c1-2-7-4-3-6-5-7/h2-5H,1H2/p+1/fC5H7N2/h6H/q+1 
NVI InChIKey         InChI                1.02b OSSNTDFYBPYIEC-CGILGEICCK                                     
NVI SMILES_CANONICAL CACTVS               3.341 C=C[n+]1c[nH]cc1                                              
NVI SMILES           CACTVS               3.341 C=C[n+]1c[nH]cc1                                              
NVI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C=C[n+]1cc[nH]c1                                              
NVI SMILES           "OpenEye OEToolkits" 1.5.0 C=C[n+]1cc[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 
NVI "SYSTEMATIC NAME" ACDLabs              10.04 3-ethenyl-1H-imidazol-3-ium 
NVI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-ethenyl-3H-imidazol-1-ium 
# 
