data_OJD # _chem_comp.id OJD _chem_comp.name "(4R)-4-(2-phenylethyl)pyrrolidin-2-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-22 _chem_comp.pdbx_modified_date 2015-05-01 _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 189.254 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OJD _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 5AFN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 OJD O01 O01 O 0 1 N N N 36.859 0.236 33.017 -5.034 0.456 0.727 O01 OJD 1 OJD C02 C02 C 0 1 N N N 36.041 -0.651 33.300 -3.925 0.147 0.342 C02 OJD 2 OJD C03 C03 C 0 1 N N N 34.718 -0.864 32.602 -2.685 1.000 0.499 C03 OJD 3 OJD C04 C04 C 0 1 N N R 33.950 -1.610 33.584 -1.673 0.382 -0.493 C04 OJD 4 OJD C05 C05 C 0 1 N N N 32.959 -2.524 32.839 -0.255 0.413 0.082 C05 OJD 5 OJD C06 C06 C 0 1 N N N 32.754 -3.842 33.456 0.734 -0.089 -0.971 C06 OJD 6 OJD C07 C07 C 0 1 Y N N 32.224 -4.908 32.521 2.130 -0.058 -0.405 C07 OJD 7 OJD C08 C08 C 0 1 Y N N 32.953 -5.241 31.371 2.632 -1.163 0.257 C08 OJD 8 OJD C09 C09 C 0 1 Y N N 32.480 -6.217 30.504 3.913 -1.134 0.777 C09 OJD 9 OJD C10 C10 C 0 1 Y N N 31.255 -6.849 30.795 4.692 -0.002 0.633 C10 OJD 10 OJD C11 C11 C 0 1 Y N N 30.539 -6.481 31.985 4.191 1.102 -0.031 C11 OJD 11 OJD C12 C12 C 0 1 Y N N 30.977 -5.543 32.839 2.911 1.072 -0.554 C12 OJD 12 OJD C13 C13 C 0 1 N N N 34.985 -2.454 34.318 -2.190 -1.069 -0.608 C13 OJD 13 OJD N14 N14 N 0 1 N N N 36.161 -1.644 34.348 -3.619 -1.004 -0.281 N14 OJD 14 OJD H031 H031 H 0 0 N N N 34.235 0.096 32.368 -2.898 2.035 0.232 H031 OJD 15 OJD H032 H032 H 0 0 N N N 34.848 -1.445 31.677 -2.307 0.938 1.519 H032 OJD 16 OJD H14 H14 H 0 1 N N N 36.930 -1.744 34.980 -4.261 -1.701 -0.489 H14 OJD 17 OJD H04 H04 H 0 1 N N N 33.418 -0.947 34.282 -1.712 0.889 -1.457 H04 OJD 18 OJD H051 H051 H 0 0 N N N 31.987 -2.011 32.796 0.001 1.435 0.363 H051 OJD 19 OJD H052 H052 H 0 0 N N N 33.338 -2.679 31.818 -0.205 -0.228 0.962 H052 OJD 20 OJD H131 H131 H 0 0 N N N 34.645 -2.682 35.339 -2.050 -1.439 -1.624 H131 OJD 21 OJD H132 H132 H 0 0 N N N 35.175 -3.392 33.776 -1.673 -1.712 0.103 H132 OJD 22 OJD H061 H061 H 0 0 N N N 33.720 -4.187 33.855 0.478 -1.111 -1.252 H061 OJD 23 OJD H062 H062 H 0 0 N N N 32.037 -3.725 34.282 0.684 0.552 -1.852 H062 OJD 24 OJD H08 H08 H 0 1 N N N 33.885 -4.737 31.159 2.023 -2.048 0.370 H08 OJD 25 OJD H12 H12 H 0 1 N N N 30.417 -5.278 33.724 2.521 1.934 -1.076 H12 OJD 26 OJD H09 H09 H 0 1 N N N 33.041 -6.487 29.622 4.304 -1.997 1.295 H09 OJD 27 OJD H10 H10 H 0 1 N N N 30.858 -7.602 30.130 5.692 0.021 1.039 H10 OJD 28 OJD H11 H11 H 0 1 N N N 29.607 -6.981 32.202 4.799 1.987 -0.143 H11 OJD 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 OJD O01 C02 DOUB N N 1 OJD C02 C03 SING N N 2 OJD C02 N14 SING N N 3 OJD C03 C04 SING N N 4 OJD C04 C05 SING N N 5 OJD C04 C13 SING N N 6 OJD C05 C06 SING N N 7 OJD C06 C07 SING N N 8 OJD C07 C08 SING Y N 9 OJD C07 C12 DOUB Y N 10 OJD C08 C09 DOUB Y N 11 OJD C09 C10 SING Y N 12 OJD C10 C11 DOUB Y N 13 OJD C11 C12 SING Y N 14 OJD C13 N14 SING N N 15 OJD C03 H031 SING N N 16 OJD C03 H032 SING N N 17 OJD N14 H14 SING N N 18 OJD C04 H04 SING N N 19 OJD C05 H051 SING N N 20 OJD C05 H052 SING N N 21 OJD C13 H131 SING N N 22 OJD C13 H132 SING N N 23 OJD C06 H061 SING N N 24 OJD C06 H062 SING N N 25 OJD C08 H08 SING N N 26 OJD C12 H12 SING N N 27 OJD C09 H09 SING N N 28 OJD C10 H10 SING N N 29 OJD C11 H11 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 OJD SMILES ACDLabs 12.01 "O=C2NCC(CCc1ccccc1)C2" OJD InChI InChI 1.03 "InChI=1S/C12H15NO/c14-12-8-11(9-13-12)7-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,13,14)/t11-/m1/s1" OJD InChIKey InChI 1.03 HSOKCKRDVRKPGT-LLVKDONJSA-N OJD SMILES_CANONICAL CACTVS 3.385 "O=C1C[C@@H](CCc2ccccc2)CN1" OJD SMILES CACTVS 3.385 "O=C1C[CH](CCc2ccccc2)CN1" OJD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC[C@@H]2CC(=O)NC2" OJD SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCC2CC(=O)NC2" # 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 OJD "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-4-(2-phenylethyl)pyrrolidin-2-one" OJD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4R)-4-(2-phenylethyl)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 OJD "Create component" 2015-01-22 EBI OJD "Initial release" 2015-05-06 RCSB #