data_H4Y # _chem_comp.id H4Y _chem_comp.name "1-(4'-methoxy[1,1'-biphenyl]-2-yl)pyrrolidin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N O2" _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 267.322 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H4Y _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 5QGM _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 H4Y N1 N1 N 0 1 N N N 33.993 -44.624 77.116 1.588 1.003 -0.386 N1 H4Y 1 H4Y C4 C1 C 0 1 Y N N 36.587 -44.290 75.418 -1.412 -1.503 -0.692 C4 H4Y 2 H4Y C5 C2 C 0 1 Y N N 36.040 -45.524 75.071 -0.464 -0.901 0.134 C5 H4Y 3 H4Y C6 C3 C 0 1 Y N N 34.573 -45.707 74.911 0.961 -1.299 0.042 C6 H4Y 4 H4Y C7 C4 C 0 1 Y N N 34.083 -46.340 73.766 1.327 -2.634 0.205 C7 H4Y 5 H4Y C8 C5 C 0 1 Y N N 32.723 -46.543 73.580 2.655 -2.999 0.118 C8 H4Y 6 H4Y C10 C6 C 0 1 Y N N 32.227 -45.475 75.682 3.276 -0.719 -0.294 C10 H4Y 7 H4Y C13 C7 C 0 1 N N N 35.088 -44.237 79.182 0.440 2.914 -1.269 C13 H4Y 8 H4Y C15 C8 C 0 1 N N N 33.700 -43.326 77.430 1.625 1.928 0.589 C15 H4Y 9 H4Y C17 C9 C 0 1 Y N N 38.277 -46.447 75.011 -2.185 0.445 1.130 C17 H4Y 10 H4Y C1 C10 C 0 1 N N N 40.880 -44.016 75.506 -5.352 -0.464 -0.473 C1 H4Y 11 H4Y O1 O1 O 0 1 N N N 40.163 -45.235 75.491 -4.435 0.199 0.400 O1 H4Y 12 H4Y C2 C11 C 0 1 Y N N 38.805 -45.210 75.345 -3.128 -0.160 0.309 C2 H4Y 13 H4Y C3 C12 C 0 1 Y N N 37.956 -44.125 75.566 -2.737 -1.130 -0.604 C3 H4Y 14 H4Y C9 C13 C 0 1 Y N N 31.807 -46.097 74.518 3.627 -2.046 -0.130 C9 H4Y 15 H4Y C11 C14 C 0 1 Y N N 33.584 -45.275 75.908 1.945 -0.338 -0.215 C11 H4Y 16 H4Y C12 C15 C 0 1 N N N 34.749 -45.317 78.175 1.118 1.580 -1.651 C12 H4Y 17 H4Y C14 C16 C 0 1 N N N 34.182 -43.067 78.837 1.158 3.264 0.056 C14 H4Y 18 H4Y O2 O2 O 0 1 N N N 33.134 -42.540 76.688 1.982 1.721 1.730 O2 H4Y 19 H4Y C16 C17 C 0 1 Y N N 36.910 -46.592 74.880 -0.859 0.077 1.046 C16 H4Y 20 H4Y H1 H1 H 0 1 N N N 35.932 -43.446 75.575 -1.109 -2.257 -1.403 H1 H4Y 21 H4Y H2 H2 H 0 1 N N N 34.777 -46.678 73.010 0.572 -3.381 0.399 H2 H4Y 22 H4Y H3 H3 H 0 1 N N N 32.375 -47.054 72.694 2.937 -4.034 0.245 H3 H4Y 23 H4Y H4 H4 H 0 1 N N N 31.502 -45.146 76.412 4.039 0.020 -0.491 H4 H4Y 24 H4Y H5 H5 H 0 1 N N N 34.890 -44.589 80.205 0.625 3.677 -2.026 H5 H4Y 25 H4Y H6 H6 H 0 1 N N N 36.145 -43.945 79.093 -0.629 2.777 -1.109 H6 H4Y 26 H4Y H7 H7 H 0 1 N N N 38.931 -47.292 74.854 -2.491 1.200 1.839 H7 H4Y 27 H4Y H8 H8 H 0 1 N N N 41.953 -44.223 75.631 -5.068 -0.275 -1.508 H8 H4Y 28 H4Y H9 H9 H 0 1 N N N 40.717 -43.483 74.557 -5.328 -1.536 -0.279 H9 H4Y 29 H4Y H10 H10 H 0 1 N N N 40.527 -43.393 76.341 -6.359 -0.085 -0.298 H10 H4Y 30 H4Y H11 H11 H 0 1 N N N 38.361 -43.165 75.850 -3.472 -1.593 -1.246 H11 H4Y 31 H4Y H12 H12 H 0 1 N N N 30.751 -46.236 74.339 4.664 -2.340 -0.197 H12 H4Y 32 H4Y H13 H13 H 0 1 N N N 34.133 -46.101 78.640 1.961 1.762 -2.318 H13 H4Y 33 H4Y H14 H14 H 0 1 N N N 35.666 -45.766 77.765 0.398 0.913 -2.125 H14 H4Y 34 H4Y H15 H15 H 0 1 N N N 34.742 -42.121 78.883 2.009 3.919 -0.132 H15 H4Y 35 H4Y H16 H16 H 0 1 N N N 33.331 -43.023 79.532 0.463 3.731 0.754 H16 H4Y 36 H4Y H17 H17 H 0 1 N N N 36.506 -47.560 74.623 -0.126 0.547 1.685 H17 H4Y 37 # # 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 H4Y C8 C7 DOUB Y N 1 H4Y C8 C9 SING Y N 2 H4Y C7 C6 SING Y N 3 H4Y C9 C10 DOUB Y N 4 H4Y C16 C17 DOUB Y N 5 H4Y C16 C5 SING Y N 6 H4Y C6 C5 SING N N 7 H4Y C6 C11 DOUB Y N 8 H4Y C17 C2 SING Y N 9 H4Y C5 C4 DOUB Y N 10 H4Y C2 O1 SING N N 11 H4Y C2 C3 DOUB Y N 12 H4Y C4 C3 SING Y N 13 H4Y O1 C1 SING N N 14 H4Y C10 C11 SING Y N 15 H4Y C11 N1 SING N N 16 H4Y O2 C15 DOUB N N 17 H4Y N1 C15 SING N N 18 H4Y N1 C12 SING N N 19 H4Y C15 C14 SING N N 20 H4Y C12 C13 SING N N 21 H4Y C14 C13 SING N N 22 H4Y C4 H1 SING N N 23 H4Y C7 H2 SING N N 24 H4Y C8 H3 SING N N 25 H4Y C10 H4 SING N N 26 H4Y C13 H5 SING N N 27 H4Y C13 H6 SING N N 28 H4Y C17 H7 SING N N 29 H4Y C1 H8 SING N N 30 H4Y C1 H9 SING N N 31 H4Y C1 H10 SING N N 32 H4Y C3 H11 SING N N 33 H4Y C9 H12 SING N N 34 H4Y C12 H13 SING N N 35 H4Y C12 H14 SING N N 36 H4Y C14 H15 SING N N 37 H4Y C14 H16 SING N N 38 H4Y C16 H17 SING N N 39 # # 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 H4Y SMILES ACDLabs 12.01 "N1(C(CCC1)=O)c3c(c2ccc(cc2)OC)cccc3" H4Y InChI InChI 1.03 "InChI=1S/C17H17NO2/c1-20-14-10-8-13(9-11-14)15-5-2-3-6-16(15)18-12-4-7-17(18)19/h2-3,5-6,8-11H,4,7,12H2,1H3" H4Y InChIKey InChI 1.03 GLHCKAVYQJNFHF-UHFFFAOYSA-N H4Y SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)c2ccccc2N3CCCC3=O" H4Y SMILES CACTVS 3.385 "COc1ccc(cc1)c2ccccc2N3CCCC3=O" H4Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)c2ccccc2N3CCCC3=O" H4Y SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)c2ccccc2N3CCCC3=O" # # 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 H4Y "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4'-methoxy[1,1'-biphenyl]-2-yl)pyrrolidin-2-one" H4Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[2-(4-methoxyphenyl)phenyl]pyrrolidin-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H4Y "Create component" 2018-06-11 RCSB H4Y "Initial release" 2019-03-27 RCSB ##