data_ELN # _chem_comp.id ELN _chem_comp.name "~{N}-(4-chlorophenyl)-2-cyano-ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 Cl N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-27 _chem_comp.pdbx_modified_date 2019-04-05 _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 194.618 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ELN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6G30 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 ELN C10 C1 C 0 1 N N N 5.094 -24.926 -10.149 3.691 0.732 0.247 C10 ELN 1 ELN N12 N1 N 0 1 N N N 5.601 -24.813 -12.750 5.286 -1.246 -0.340 N12 ELN 2 ELN C01 C2 C 0 1 Y N N 4.450 -29.338 -9.028 -0.409 -0.560 0.529 C01 ELN 3 ELN C02 C3 C 0 1 Y N N 5.456 -30.276 -8.788 -1.722 -0.981 0.437 C02 ELN 4 ELN C03 C4 C 0 1 Y N N 6.729 -29.837 -8.445 -2.701 -0.106 -0.000 C03 ELN 5 ELN C04 C5 C 0 1 Y N N 6.981 -28.475 -8.344 -2.368 1.192 -0.346 C04 ELN 6 ELN C05 C6 C 0 1 Y N N 5.981 -27.546 -8.579 -1.057 1.618 -0.255 C05 ELN 7 ELN C06 C7 C 0 1 Y N N 4.715 -27.968 -8.933 -0.073 0.742 0.183 C06 ELN 8 ELN C08 C8 C 0 1 N N N 3.786 -25.617 -9.718 2.262 0.305 0.033 C08 ELN 9 ELN C11 C9 C 0 1 N N N 5.373 -24.862 -11.646 4.591 -0.384 -0.084 C11 ELN 10 ELN N07 N2 N 0 1 N N N 3.665 -26.977 -9.163 1.257 1.170 0.274 N07 ELN 11 ELN O09 O1 O 0 1 N N N 2.794 -24.983 -9.815 2.016 -0.817 -0.356 O09 ELN 12 ELN CL1 CL1 CL 0 0 N N N 8.069 -30.978 -8.128 -4.349 -0.638 -0.115 CL1 ELN 13 ELN H1 H1 H 0 1 N N N 5.928 -25.467 -9.677 3.916 1.583 -0.396 H1 ELN 14 ELN H2 H2 H 0 1 N N N 5.066 -23.893 -9.771 3.833 1.017 1.289 H2 ELN 15 ELN H3 H3 H 0 1 N N N 3.457 -29.674 -9.290 0.354 -1.242 0.873 H3 ELN 16 ELN H4 H4 H 0 1 N N N 5.247 -31.333 -8.868 -1.984 -1.993 0.706 H4 ELN 17 ELN H5 H5 H 0 1 N N N 7.971 -28.135 -8.078 -3.134 1.873 -0.687 H5 ELN 18 ELN H6 H6 H 0 1 N N N 6.192 -26.491 -8.485 -0.798 2.631 -0.526 H6 ELN 19 ELN H7 H7 H 0 1 N N N 2.740 -27.260 -8.910 1.455 2.090 0.512 H7 ELN 20 # # 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 ELN N12 C11 TRIP N N 1 ELN C11 C10 SING N N 2 ELN C10 C08 SING N N 3 ELN O09 C08 DOUB N N 4 ELN C08 N07 SING N N 5 ELN N07 C06 SING N N 6 ELN C01 C06 DOUB Y N 7 ELN C01 C02 SING Y N 8 ELN C06 C05 SING Y N 9 ELN C02 C03 DOUB Y N 10 ELN C05 C04 DOUB Y N 11 ELN C03 C04 SING Y N 12 ELN C03 CL1 SING N N 13 ELN C10 H1 SING N N 14 ELN C10 H2 SING N N 15 ELN C01 H3 SING N N 16 ELN C02 H4 SING N N 17 ELN C04 H5 SING N N 18 ELN C05 H6 SING N N 19 ELN N07 H7 SING N N 20 # # 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 ELN InChI InChI 1.03 "InChI=1S/C9H7ClN2O/c10-7-1-3-8(4-2-7)12-9(13)5-6-11/h1-4H,5H2,(H,12,13)" ELN InChIKey InChI 1.03 FLLVVAHFEBGZKD-UHFFFAOYSA-N ELN SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(NC(=O)CC#N)cc1" ELN SMILES CACTVS 3.385 "Clc1ccc(NC(=O)CC#N)cc1" ELN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1NC(=O)CC#N)Cl" ELN SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1NC(=O)CC#N)Cl" # _pdbx_chem_comp_identifier.comp_id ELN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-(4-chlorophenyl)-2-cyano-ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ELN "Create component" 2018-03-27 EBI ELN "Initial release" 2019-04-10 RCSB ##