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 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 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 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" ENC InChI InChI 1.03 InChI=1S/C3H6N/c1-3-4-2/h2H,3H2,1H3/q+1 ENC InChIKey InChI 1.03 JEGVKBYNUPNGJU-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 ENC "SYSTEMATIC NAME" ACDLabs 10.04 N-methylidyneethanaminium ENC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ethyl-methylidyne-azanium # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ENC "Create component" 1999-07-08 RCSB ENC "Modify descriptor" 2011-06-04 RCSB #