data_ENC
# 
_chem_comp.id                                    ENC 
_chem_comp.name                                  "ETHYL ISOCYANIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H6 N" 
_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                        56.086 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ENC 
_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        109M 
_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 
ENC C   C   C 0 1 N N N 35.695 5.899 11.493 -1.771 0.279  0.000  C   ENC 1  
ENC N   N   N 1 1 N N N 35.490 6.470 12.376 -0.713 -0.136 0.000  N   ENC 2  
ENC C1  C1  C 0 1 N N N 34.904 7.846 12.828 0.618  -0.658 0.000  C1  ENC 3  
ENC C2  C2  C 0 1 N N N 33.430 7.892 12.523 1.619  0.499  0.000  C2  ENC 4  
ENC H   H   H 0 1 N N N 35.903 5.318 10.594 -2.749 0.662  0.000  H   ENC 5  
ENC H11 1H1 H 0 1 N N N 35.118 8.062 13.900 0.769  -1.268 -0.890 H11 ENC 6  
ENC H12 2H1 H 0 1 N N N 35.453 8.705 12.378 0.769  -1.269 0.890  H12 ENC 7  
ENC H21 1H2 H 0 1 N N N 33.011 8.874 12.845 1.469  1.110  -0.890 H21 ENC 8  
ENC H22 2H2 H 0 1 N N N 33.215 7.675 11.450 1.469  1.110  0.890  H22 ENC 9  
ENC H23 3H2 H 0 1 N N N 32.880 7.032 12.973 2.634  0.101  0.000  H23 ENC 10 
# 
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 
ENC C  N   TRIP N N 1 
ENC C  H   SING N N 2 
ENC N  C1  SING N N 3 
ENC C1 C2  SING N N 4 
ENC C1 H11 SING N N 5 
ENC C1 H12 SING N N 6 
ENC C2 H21 SING N N 7 
ENC C2 H22 SING N N 8 
ENC C2 H23 SING N N 9 
# 
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 
ENC SMILES           ACDLabs              10.04 C#[N+]CC                               
ENC InChI            InChI                1.02b InChI=1/C3H6N/c1-3-4-2/h2H,3H2,1H3/q+1 
ENC InChIKey         InChI                1.02b JEGVKBYNUPNGJU-UHFFFAOYAC              
ENC SMILES_CANONICAL CACTVS               3.341 CC[N+]#C                               
ENC SMILES           CACTVS               3.341 CC[N+]#C                               
ENC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[N+]#C                               
ENC SMILES           "OpenEye OEToolkits" 1.5.0 CC[N+]#C                               
# 
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 
ENC "SYSTEMATIC NAME" ACDLabs              10.04 N-methylidyneethanaminium 
ENC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ethyl-methylidyne-azanium 
# 
