data_H31 # _chem_comp.id H31 _chem_comp.name "1-(4'-methyl[1,1'-biphenyl]-2-yl)pyrrolidin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 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 251.323 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H31 _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 5QHB _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 H31 C4 C1 C 0 1 Y N N 35.500 -44.807 74.102 -0.827 -0.963 0.046 C4 H31 1 H31 C5 C2 C 0 1 Y N N 35.947 -43.523 74.460 -1.719 -1.555 -0.847 C5 H31 2 H31 C6 C3 C 0 1 Y N N 37.323 -43.306 74.624 -3.054 -1.206 -0.819 C6 H31 3 H31 C7 C4 C 0 1 Y N N 34.054 -45.036 73.956 0.608 -1.335 0.021 C7 H31 4 H31 C8 C5 C 0 1 Y N N 33.603 -45.661 72.791 0.989 -2.667 0.167 C8 H31 5 H31 C10 C6 C 0 1 Y N N 31.293 -45.463 73.516 3.292 -2.030 -0.026 C10 H31 6 H31 C13 C7 C 0 1 N N N 34.202 -44.727 77.196 0.798 1.593 -1.579 C13 H31 7 H31 C15 C8 C 0 1 N N N 33.662 -42.479 77.895 0.752 3.237 0.166 C15 H31 8 H31 O O1 O 0 1 N N N 32.510 -41.947 75.791 1.485 1.653 1.844 O H31 9 H31 C16 C9 C 0 1 N N N 33.127 -42.737 76.496 1.193 1.888 0.691 C16 H31 10 H31 C14 C10 C 0 1 N N N 34.635 -43.620 78.156 0.913 3.119 -1.367 C14 H31 11 H31 N N1 N 0 1 N N N 33.453 -44.029 76.142 1.214 0.989 -0.308 N H31 12 H31 C12 C11 C 0 1 Y N N 33.089 -44.633 74.922 1.586 -0.350 -0.155 C12 H31 13 H31 C11 C12 C 0 1 Y N N 31.708 -44.850 74.685 2.927 -0.707 -0.178 C11 H31 14 H31 C9 C13 C 0 1 Y N N 32.239 -45.881 72.562 2.326 -3.007 0.143 C9 H31 15 H31 C3 C14 C 0 1 Y N N 36.417 -45.860 73.915 -1.289 -0.017 0.959 C3 H31 16 H31 C2 C15 C 0 1 Y N N 37.798 -45.628 74.079 -2.625 0.329 0.974 C2 H31 17 H31 C1 C16 C 0 1 Y N N 38.245 -44.359 74.421 -3.507 -0.270 0.093 C1 H31 18 H31 C C17 C 0 1 N N N 39.720 -44.102 74.541 -4.965 0.112 0.114 C H31 19 H31 H1 H1 H 0 1 N N N 35.243 -42.717 74.606 -1.365 -2.286 -1.560 H1 H31 20 H31 H2 H2 H 0 1 N N N 37.681 -42.327 74.907 -3.745 -1.664 -1.511 H2 H31 21 H31 H3 H3 H 0 1 N N N 34.322 -45.981 72.051 0.239 -3.432 0.300 H3 H31 22 H31 H4 H4 H 0 1 N N N 30.240 -45.621 73.335 4.337 -2.305 -0.045 H4 H31 23 H31 H5 H5 H 0 1 N N N 33.560 -45.458 77.710 -0.233 1.320 -1.806 H5 H31 24 H31 H6 H6 H 0 1 N N N 35.079 -45.241 76.775 1.458 1.273 -2.385 H6 H31 25 H31 H7 H7 H 0 1 N N N 34.181 -41.510 77.939 -0.289 3.427 0.428 H7 H31 26 H31 H8 H8 H 0 1 N N N 32.844 -42.491 78.631 1.393 4.028 0.557 H8 H31 27 H31 H9 H9 H 0 1 N N N 34.562 -43.961 79.199 1.888 3.484 -1.687 H9 H31 28 H31 H10 H10 H 0 1 N N N 35.668 -43.305 77.945 0.111 3.646 -1.885 H10 H31 29 H31 H11 H11 H 0 1 N N N 30.979 -44.536 75.418 3.685 0.051 -0.310 H11 H31 30 H31 H12 H12 H 0 1 N N N 31.914 -46.370 71.656 2.620 -4.040 0.257 H12 H31 31 H31 H13 H13 H 0 1 N N N 36.062 -46.844 73.646 -0.601 0.451 1.648 H13 H31 32 H31 H14 H14 H 0 1 N N N 38.504 -46.433 73.939 -2.984 1.062 1.681 H14 H31 33 H31 H15 H15 H 0 1 N N N 40.120 -43.795 73.563 -5.132 0.945 -0.569 H15 H31 34 H31 H16 H16 H 0 1 N N N 39.894 -43.302 75.276 -5.569 -0.740 -0.198 H16 H31 35 H31 H17 H17 H 0 1 N N N 40.226 -45.021 74.872 -5.248 0.408 1.124 H17 H31 36 # # 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 H31 C9 C8 DOUB Y N 1 H31 C9 C10 SING Y N 2 H31 C8 C7 SING Y N 3 H31 C10 C11 DOUB Y N 4 H31 C3 C2 DOUB Y N 5 H31 C3 C4 SING Y N 6 H31 C7 C4 SING N N 7 H31 C7 C12 DOUB Y N 8 H31 C2 C1 SING Y N 9 H31 C4 C5 DOUB Y N 10 H31 C1 C SING N N 11 H31 C1 C6 DOUB Y N 12 H31 C5 C6 SING Y N 13 H31 C11 C12 SING Y N 14 H31 C12 N SING N N 15 H31 O C16 DOUB N N 16 H31 N C16 SING N N 17 H31 N C13 SING N N 18 H31 C16 C15 SING N N 19 H31 C13 C14 SING N N 20 H31 C15 C14 SING N N 21 H31 C5 H1 SING N N 22 H31 C6 H2 SING N N 23 H31 C8 H3 SING N N 24 H31 C10 H4 SING N N 25 H31 C13 H5 SING N N 26 H31 C13 H6 SING N N 27 H31 C15 H7 SING N N 28 H31 C15 H8 SING N N 29 H31 C14 H9 SING N N 30 H31 C14 H10 SING N N 31 H31 C11 H11 SING N N 32 H31 C9 H12 SING N N 33 H31 C3 H13 SING N N 34 H31 C2 H14 SING N N 35 H31 C H15 SING N N 36 H31 C H16 SING N N 37 H31 C H17 SING N N 38 # # 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 H31 SMILES ACDLabs 12.01 "c1(ccc(cc1)C)c3c(N2CCCC2=O)cccc3" H31 InChI InChI 1.03 "InChI=1S/C17H17NO/c1-13-8-10-14(11-9-13)15-5-2-3-6-16(15)18-12-4-7-17(18)19/h2-3,5-6,8-11H,4,7,12H2,1H3" H31 InChIKey InChI 1.03 YEVWXVKNDBSTQP-UHFFFAOYSA-N H31 SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)c2ccccc2N3CCCC3=O" H31 SMILES CACTVS 3.385 "Cc1ccc(cc1)c2ccccc2N3CCCC3=O" H31 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)c2ccccc2N3CCCC3=O" H31 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(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 H31 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4'-methyl[1,1'-biphenyl]-2-yl)pyrrolidin-2-one" H31 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[2-(4-methylphenyl)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 H31 "Create component" 2018-06-11 RCSB H31 "Initial release" 2019-03-27 RCSB ##