data_H1Y # _chem_comp.id H1Y _chem_comp.name "N-(3-chlorophenyl)-2-phenylacetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 Cl N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-11 _chem_comp.pdbx_modified_date 2019-03-22 _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 245.704 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H1Y _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 5QGY _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 H1Y N1 N1 N 0 1 N N N 40.898 -42.085 74.163 -0.406 -0.803 0.844 N1 H1Y 1 H1Y C4 C1 C 0 1 Y N N 42.160 -40.066 74.475 -1.420 1.319 0.295 C4 H1Y 2 H1Y C5 C2 C 0 1 Y N N 42.680 -38.890 73.982 -2.525 2.054 -0.087 C5 H1Y 3 H1Y C6 C3 C 0 1 Y N N 42.481 -38.526 72.664 -3.736 1.423 -0.305 C6 H1Y 4 H1Y C7 C4 C 0 1 Y N N 41.768 -39.365 71.845 -3.845 0.052 -0.140 C7 H1Y 5 H1Y C8 C5 C 0 1 Y N N 41.228 -40.548 72.306 -2.742 -0.688 0.243 C8 H1Y 6 H1Y C10 C6 C 0 1 Y N N 37.297 -43.991 75.295 3.928 0.470 0.973 C10 H1Y 7 H1Y C13 C7 C 0 1 Y N N 36.341 -45.756 73.417 4.916 -0.517 -1.413 C13 H1Y 8 H1Y C1 C8 C 0 1 N N N 39.617 -44.102 74.361 2.038 -1.171 0.942 C1 H1Y 9 H1Y C2 C9 C 0 1 N N N 39.846 -42.778 73.679 0.825 -0.437 0.433 C2 H1Y 10 H1Y C3 C10 C 0 1 Y N N 41.423 -40.889 73.636 -1.524 -0.057 0.457 C3 H1Y 11 H1Y CL1 CL1 CL 0 0 N N N 41.516 -38.928 70.177 -5.368 -0.735 -0.407 CL1 H1Y 12 H1Y O1 O1 O 0 1 N N N 39.137 -42.395 72.758 0.955 0.483 -0.346 O1 H1Y 13 H1Y C9 C11 C 0 1 Y N N 38.165 -44.497 74.343 3.280 -0.571 0.334 C9 H1Y 14 H1Y C11 C12 C 0 1 Y N N 35.961 -44.352 75.296 5.066 1.021 0.415 C11 H1Y 15 H1Y C12 C13 C 0 1 Y N N 35.489 -45.234 74.357 5.561 0.528 -0.777 C12 H1Y 16 H1Y C14 C14 C 0 1 Y N N 37.678 -45.390 73.402 3.770 -1.060 -0.862 C14 H1Y 17 H1Y H1 H1 H 0 1 N N N 41.349 -42.457 74.975 -0.516 -1.587 1.405 H1 H1Y 18 H1Y H2 H2 H 0 1 N N N 42.324 -40.345 75.505 -0.475 1.813 0.465 H2 H1Y 19 H1Y H3 H3 H 0 1 N N N 43.250 -38.244 74.633 -2.443 3.123 -0.217 H3 H1Y 20 H1Y H4 H4 H 0 1 N N N 42.880 -37.597 72.285 -4.598 2.000 -0.604 H4 H1Y 21 H1Y H5 H5 H 0 1 N N N 40.667 -41.193 71.647 -2.827 -1.757 0.372 H5 H1Y 22 H1Y H6 H6 H 0 1 N N N 37.666 -43.307 76.045 3.542 0.856 1.905 H6 H1Y 23 H1Y H7 H7 H 0 1 N N N 35.968 -46.456 72.684 5.302 -0.902 -2.345 H7 H1Y 24 H1Y H8 H8 H 0 1 N N N 40.203 -44.875 73.843 2.087 -1.085 2.027 H8 H1Y 25 H1Y H9 H9 H 0 1 N N N 39.952 -44.027 75.406 1.970 -2.223 0.664 H9 H1Y 26 H1Y H10 H10 H 0 1 N N N 35.290 -43.940 76.035 5.570 1.837 0.912 H10 H1Y 27 H1Y H11 H11 H 0 1 N N N 34.447 -45.517 74.358 6.455 0.952 -1.208 H11 H1Y 28 H1Y H12 H12 H 0 1 N N N 38.341 -45.802 72.656 3.266 -1.876 -1.359 H12 H1Y 29 # # 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 H1Y CL1 C7 SING N N 1 H1Y C7 C8 DOUB Y N 2 H1Y C7 C6 SING Y N 3 H1Y C8 C3 SING Y N 4 H1Y C6 C5 DOUB Y N 5 H1Y O1 C2 DOUB N N 6 H1Y C14 C13 DOUB Y N 7 H1Y C14 C9 SING Y N 8 H1Y C13 C12 SING Y N 9 H1Y C3 N1 SING N N 10 H1Y C3 C4 DOUB Y N 11 H1Y C2 N1 SING N N 12 H1Y C2 C1 SING N N 13 H1Y C5 C4 SING Y N 14 H1Y C9 C1 SING N N 15 H1Y C9 C10 DOUB Y N 16 H1Y C12 C11 DOUB Y N 17 H1Y C10 C11 SING Y N 18 H1Y N1 H1 SING N N 19 H1Y C4 H2 SING N N 20 H1Y C5 H3 SING N N 21 H1Y C6 H4 SING N N 22 H1Y C8 H5 SING N N 23 H1Y C10 H6 SING N N 24 H1Y C13 H7 SING N N 25 H1Y C1 H8 SING N N 26 H1Y C1 H9 SING N N 27 H1Y C11 H10 SING N N 28 H1Y C12 H11 SING N N 29 H1Y C14 H12 SING N N 30 # # 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 H1Y SMILES ACDLabs 12.01 "N(C(Cc1ccccc1)=O)c2cccc(c2)Cl" H1Y InChI InChI 1.03 "InChI=1S/C14H12ClNO/c15-12-7-4-8-13(10-12)16-14(17)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,16,17)" H1Y InChIKey InChI 1.03 GAWITMMQHFGOMV-UHFFFAOYSA-N H1Y SMILES_CANONICAL CACTVS 3.385 "Clc1cccc(NC(=O)Cc2ccccc2)c1" H1Y SMILES CACTVS 3.385 "Clc1cccc(NC(=O)Cc2ccccc2)c1" H1Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC(=O)Nc2cccc(c2)Cl" H1Y SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC(=O)Nc2cccc(c2)Cl" # # 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 H1Y "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-chlorophenyl)-2-phenylacetamide" H1Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(3-chlorophenyl)-2-phenyl-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 H1Y "Create component" 2018-06-11 RCSB H1Y "Initial release" 2019-03-27 RCSB ##