data_H1P # _chem_comp.id H1P _chem_comp.name "1-(4'-fluoro[1,1'-biphenyl]-2-yl)-1,3-dihydro-2H-pyrrol-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 F N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-08 _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 253.271 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H1P _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 5QHE _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 H1P C4 C1 C 0 1 Y N N 31.550 -45.353 73.595 3.503 1.781 -0.206 C4 H1P 1 H1P C5 C2 C 0 1 Y N N 32.462 -45.857 72.688 2.592 2.822 -0.181 C5 H1P 2 H1P C6 C3 C 0 1 N N N 33.380 -42.897 76.655 1.048 -1.849 0.968 C6 H1P 3 H1P C7 C4 C 0 1 N N N 33.855 -42.706 78.089 0.578 -3.213 0.501 C7 H1P 4 H1P C8 C5 C 0 1 N N N 34.738 -43.902 78.396 0.582 -3.095 -1.009 C8 H1P 5 H1P C10 C6 C 0 1 Y N N 35.774 -45.035 74.260 -0.672 0.957 -0.113 C10 H1P 6 H1P C13 C7 C 0 1 Y N N 38.547 -44.591 74.489 -3.386 0.414 -0.038 C13 H1P 7 H1P C15 C8 C 0 1 Y N N 36.685 -46.104 74.109 -1.229 0.056 -1.018 C15 H1P 8 H1P F F1 F 0 1 N N N 39.879 -44.318 74.705 -4.710 0.149 -0.002 F H1P 9 H1P C12 C9 C 0 1 Y N N 37.635 -43.524 74.652 -2.836 1.311 0.863 C12 H1P 10 H1P C11 C10 C 0 1 Y N N 36.265 -43.758 74.541 -1.484 1.585 0.829 C11 H1P 11 H1P C14 C11 C 0 1 Y N N 38.083 -45.892 74.209 -2.582 -0.212 -0.977 C14 H1P 12 H1P C1 C12 C 0 1 Y N N 34.305 -45.184 74.083 0.783 1.244 -0.149 C1 H1P 13 H1P C2 C13 C 0 1 Y N N 33.373 -44.710 75.003 1.706 0.192 -0.169 C2 H1P 14 H1P C3 C14 C 0 1 Y N N 32.005 -44.785 74.743 3.065 0.470 -0.203 C3 H1P 15 H1P C C15 C 0 1 Y N N 33.819 -45.763 72.945 1.237 2.561 -0.152 C H1P 16 H1P N N1 N 0 1 N N N 33.748 -44.175 76.226 1.261 -1.133 -0.155 N H1P 17 H1P C9 C16 C 0 1 N N N 34.535 -44.919 77.238 0.985 -1.874 -1.291 C9 H1P 18 H1P O O1 O 0 1 N N N 32.819 -42.065 75.941 1.195 -1.477 2.113 O H1P 19 H1P H1 H1 H 0 1 N N N 30.490 -45.410 73.395 4.562 1.993 -0.232 H1 H1P 20 H1P H2 H2 H 0 1 N N N 32.116 -46.325 71.778 2.943 3.844 -0.183 H2 H1P 21 H1P H3 H3 H 0 1 N N N 34.429 -41.772 78.181 1.271 -3.988 0.827 H3 H1P 22 H1P H4 H4 H 0 1 N N N 32.996 -42.678 78.776 -0.428 -3.418 0.867 H4 H1P 23 H1P H5 H5 H 0 1 N N N 35.383 -44.023 79.254 0.307 -3.863 -1.717 H5 H1P 24 H1P H6 H6 H 0 1 N N N 36.311 -47.098 73.914 -0.603 -0.433 -1.750 H6 H1P 25 H1P H7 H7 H 0 1 N N N 37.999 -42.529 74.862 -3.467 1.797 1.592 H7 H1P 26 H1P H8 H8 H 0 1 N N N 35.573 -42.940 74.674 -1.057 2.284 1.533 H8 H1P 27 H1P H9 H9 H 0 1 N N N 38.777 -46.709 74.074 -3.014 -0.911 -1.678 H9 H1P 28 H1P H10 H10 H 0 1 N N N 31.301 -44.388 75.460 3.781 -0.338 -0.228 H10 H1P 29 H1P H11 H11 H 0 1 N N N 34.516 -46.160 72.222 0.530 3.376 -0.132 H11 H1P 30 H1P H12 H12 H 0 1 N N N 34.888 -45.938 77.183 1.090 -1.493 -2.296 H12 H1P 31 # # 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 H1P C5 C DOUB Y N 1 H1P C5 C4 SING Y N 2 H1P C C1 SING Y N 3 H1P C4 C3 DOUB Y N 4 H1P C1 C10 SING N N 5 H1P C1 C2 DOUB Y N 6 H1P C15 C14 DOUB Y N 7 H1P C15 C10 SING Y N 8 H1P C14 C13 SING Y N 9 H1P C10 C11 DOUB Y N 10 H1P C13 C12 DOUB Y N 11 H1P C13 F SING N N 12 H1P C11 C12 SING Y N 13 H1P C3 C2 SING Y N 14 H1P C2 N SING N N 15 H1P O C6 DOUB N N 16 H1P N C6 SING N N 17 H1P N C9 SING N N 18 H1P C6 C7 SING N N 19 H1P C9 C8 DOUB N N 20 H1P C7 C8 SING N N 21 H1P C4 H1 SING N N 22 H1P C5 H2 SING N N 23 H1P C7 H3 SING N N 24 H1P C7 H4 SING N N 25 H1P C8 H5 SING N N 26 H1P C15 H6 SING N N 27 H1P C12 H7 SING N N 28 H1P C11 H8 SING N N 29 H1P C14 H9 SING N N 30 H1P C3 H10 SING N N 31 H1P C H11 SING N N 32 H1P C9 H12 SING N N 33 # # 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 H1P SMILES ACDLabs 12.01 "c2cc(c(c1ccc(F)cc1)cc2)N3C(CC=C3)=O" H1P InChI InChI 1.03 "InChI=1S/C16H12FNO/c17-13-9-7-12(8-10-13)14-4-1-2-5-15(14)18-11-3-6-16(18)19/h1-5,7-11H,6H2" H1P InChIKey InChI 1.03 XQHVGZKJQZFCRP-UHFFFAOYSA-N H1P SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(cc1)c2ccccc2N3C=CCC3=O" H1P SMILES CACTVS 3.385 "Fc1ccc(cc1)c2ccccc2N3C=CCC3=O" H1P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)c2ccc(cc2)F)N3C=CCC3=O" H1P SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)c2ccc(cc2)F)N3C=CCC3=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 H1P "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4'-fluoro[1,1'-biphenyl]-2-yl)-1,3-dihydro-2H-pyrrol-2-one" H1P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[2-(4-fluorophenyl)phenyl]-3~{H}-pyrrol-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 H1P "Create component" 2018-06-08 RCSB H1P "Initial release" 2019-03-27 RCSB ##