data_54W # _chem_comp.id 54W _chem_comp.name "N-(2-phenylethyl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-24 _chem_comp.pdbx_modified_date 2015-09-04 _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 163.216 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 54W _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 5CUC _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 54W C4 C1 C 0 1 Y N N 12.765 42.206 31.329 1.458 0.009 -0.505 C4 54W 1 54W C5 C2 C 0 1 Y N N 11.620 42.308 30.556 2.096 1.201 -0.216 C5 54W 2 54W C6 C3 C 0 1 Y N N 10.718 43.341 30.752 3.368 1.191 0.324 C6 54W 3 54W C7 C4 C 0 1 Y N N 10.946 44.276 31.735 4.002 -0.010 0.577 C7 54W 4 54W C8 C5 C 0 1 Y N N 12.080 44.194 32.508 3.365 -1.203 0.289 C8 54W 5 54W O O1 O 0 1 N N N 16.217 39.483 30.304 -3.248 -0.025 1.455 O 54W 6 54W C1 C6 C 0 1 N N N 15.348 38.732 29.866 -3.391 -0.004 0.250 C1 54W 7 54W C C7 C 0 1 N N N 15.618 37.282 29.591 -4.775 0.006 -0.345 C 54W 8 54W N N1 N 0 1 N N N 14.122 39.167 29.590 -2.310 0.010 -0.555 N 54W 9 54W C2 C8 C 0 1 N N N 13.724 40.566 29.689 -0.965 -0.000 0.023 C2 54W 10 54W C3 C9 C 0 1 N N N 13.739 41.074 31.120 0.074 0.019 -1.100 C3 54W 11 54W C9 C10 C 0 1 Y N N 12.982 43.161 32.307 2.093 -1.193 -0.253 C9 54W 12 54W H1 H1 H 0 1 N N N 11.428 41.572 29.790 1.600 2.140 -0.414 H1 54W 13 54W H2 H2 H 0 1 N N N 9.836 43.412 30.133 3.866 2.123 0.549 H2 54W 14 54W H3 H3 H 0 1 N N N 10.236 45.073 31.899 4.997 -0.018 0.999 H3 54W 15 54W H4 H4 H 0 1 N N N 12.268 44.934 33.272 3.861 -2.141 0.486 H4 54W 16 54W H5 H5 H 0 1 N N N 16.664 37.049 29.841 -5.109 1.036 -0.471 H5 54W 17 54W H6 H6 H 0 1 N N N 14.948 36.662 30.204 -4.757 -0.491 -1.315 H6 54W 18 54W H7 H7 H 0 1 N N N 15.440 37.072 28.526 -5.460 -0.519 0.320 H7 54W 19 54W H8 H8 H 0 1 N N N 13.437 38.499 29.299 -2.424 0.026 -1.519 H8 54W 20 54W H9 H9 H 0 1 N N N 14.419 41.174 29.091 -0.834 0.879 0.654 H9 54W 21 54W H10 H10 H 0 1 N N N 12.706 40.672 29.287 -0.834 -0.901 0.623 H10 54W 22 54W H11 H11 H 0 1 N N N 13.471 40.246 31.793 -0.057 0.920 -1.700 H11 54W 23 54W H12 H12 H 0 1 N N N 14.752 41.429 31.360 -0.057 -0.860 -1.731 H12 54W 24 54W H13 H13 H 0 1 N N N 13.867 43.100 32.923 1.595 -2.125 -0.478 H13 54W 25 # 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 54W N C2 SING N N 1 54W N C1 SING N N 2 54W C C1 SING N N 3 54W C2 C3 SING N N 4 54W C1 O DOUB N N 5 54W C5 C6 DOUB Y N 6 54W C5 C4 SING Y N 7 54W C6 C7 SING Y N 8 54W C3 C4 SING N N 9 54W C4 C9 DOUB Y N 10 54W C7 C8 DOUB Y N 11 54W C9 C8 SING Y N 12 54W C5 H1 SING N N 13 54W C6 H2 SING N N 14 54W C7 H3 SING N N 15 54W C8 H4 SING N N 16 54W C H5 SING N N 17 54W C H6 SING N N 18 54W C H7 SING N N 19 54W N H8 SING N N 20 54W C2 H9 SING N N 21 54W C2 H10 SING N N 22 54W C3 H11 SING N N 23 54W C3 H12 SING N N 24 54W C9 H13 SING N N 25 # 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 54W SMILES ACDLabs 12.01 "c1(ccccc1)CCNC(=O)C" 54W InChI InChI 1.03 "InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)" 54W InChIKey InChI 1.03 MODKMHXGCGKTLE-UHFFFAOYSA-N 54W SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCCc1ccccc1" 54W SMILES CACTVS 3.385 "CC(=O)NCCc1ccccc1" 54W SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)NCCc1ccccc1" 54W SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)NCCc1ccccc1" # 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 54W "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-phenylethyl)acetamide" 54W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-(2-phenylethyl)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 54W "Create component" 2015-07-24 RCSB 54W "Initial release" 2015-09-09 RCSB #