data_RLG # _chem_comp.id RLG _chem_comp.name "(4R)-1-methyl-4-phenylpyrrolidin-2-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 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 2020-02-17 _chem_comp.pdbx_modified_date 2020-02-21 _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 175.227 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RLG _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 6VUB _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 RLG C13 C1 C 0 1 N N N 12.791 3.115 -1.515 3.532 1.380 -0.553 C13 RLG 1 RLG C10 C2 C 0 1 Y N N 11.802 6.166 2.461 -2.257 0.347 1.204 C10 RLG 2 RLG C11 C3 C 0 1 N N N 11.883 5.540 -1.064 1.002 1.177 -0.019 C11 RLG 3 RLG C02 C4 C 0 1 N N N 13.973 4.845 -0.165 2.354 -0.707 0.103 C02 RLG 4 RLG C03 C5 C 0 1 N N N 13.732 6.274 0.275 0.963 -1.169 0.478 C03 RLG 5 RLG C04 C6 C 0 1 N N R 12.245 6.587 0.002 0.204 0.139 0.801 C04 RLG 6 RLG C05 C7 C 0 1 Y N N 11.351 6.429 1.182 -1.225 0.063 0.329 C05 RLG 7 RLG C06 C8 C 0 1 Y N N 9.955 6.529 0.978 -1.504 -0.292 -0.977 C06 RLG 8 RLG C07 C9 C 0 1 Y N N 9.080 6.377 2.051 -2.815 -0.361 -1.410 C07 RLG 9 RLG C08 C10 C 0 1 Y N N 9.548 6.116 3.330 -3.848 -0.077 -0.535 C08 RLG 10 RLG C09 C11 C 0 1 Y N N 10.928 6.018 3.537 -3.569 0.276 0.772 C09 RLG 11 RLG N12 N1 N 0 1 N N N 12.868 4.450 -0.929 2.348 0.610 -0.165 N12 RLG 12 RLG O01 O1 O 0 1 N N N 14.922 4.159 0.062 3.333 -1.422 0.052 O01 RLG 13 RLG H1 H1 H 0 1 N N N 13.681 2.536 -1.228 4.018 1.774 0.340 H1 RLG 14 RLG H2 H2 H 0 1 N N N 11.888 2.605 -1.148 4.226 0.734 -1.089 H2 RLG 15 RLG H3 H3 H 0 1 N N N 12.745 3.198 -2.611 3.233 2.207 -1.197 H3 RLG 16 RLG H4 H4 H 0 1 N N N 12.864 6.072 2.633 -2.040 0.619 2.226 H4 RLG 17 RLG H5 H5 H 0 1 N N N 11.942 5.984 -2.069 0.544 1.317 -0.998 H5 RLG 18 RLG H6 H6 H 0 1 N N N 10.866 5.157 -0.892 1.048 2.125 0.516 H6 RLG 19 RLG H7 H7 H 0 1 N N N 13.949 6.380 1.348 0.494 -1.686 -0.359 H7 RLG 20 RLG H8 H8 H 0 1 N N N 14.374 6.959 -0.299 1.000 -1.817 1.354 H8 RLG 21 RLG H9 H9 H 0 1 N N N 12.150 7.598 -0.421 0.250 0.364 1.866 H9 RLG 22 RLG H10 H10 H 0 1 N N N 9.567 6.723 -0.011 -0.698 -0.514 -1.660 H10 RLG 23 RLG H11 H11 H 0 1 N N N 8.017 6.464 1.884 -3.033 -0.637 -2.431 H11 RLG 24 RLG H12 H12 H 0 1 N N N 8.859 5.991 4.152 -4.872 -0.131 -0.873 H12 RLG 25 RLG H13 H13 H 0 1 N N N 11.315 5.828 4.527 -4.375 0.494 1.456 H13 RLG 26 # # 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 RLG C13 N12 SING N N 1 RLG C11 N12 SING N N 2 RLG C11 C04 SING N N 3 RLG N12 C02 SING N N 4 RLG C02 O01 DOUB N N 5 RLG C02 C03 SING N N 6 RLG C04 C03 SING N N 7 RLG C04 C05 SING N N 8 RLG C06 C05 DOUB Y N 9 RLG C06 C07 SING Y N 10 RLG C05 C10 SING Y N 11 RLG C07 C08 DOUB Y N 12 RLG C10 C09 DOUB Y N 13 RLG C08 C09 SING Y N 14 RLG C13 H1 SING N N 15 RLG C13 H2 SING N N 16 RLG C13 H3 SING N N 17 RLG C10 H4 SING N N 18 RLG C11 H5 SING N N 19 RLG C11 H6 SING N N 20 RLG C03 H7 SING N N 21 RLG C03 H8 SING N N 22 RLG C04 H9 SING N N 23 RLG C06 H10 SING N N 24 RLG C07 H11 SING N N 25 RLG C08 H12 SING N N 26 RLG C09 H13 SING N N 27 # # 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 RLG SMILES ACDLabs 12.01 "CN1CC(CC1=O)c2ccccc2" RLG InChI InChI 1.03 "InChI=1S/C11H13NO/c1-12-8-10(7-11(12)13)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-/m0/s1" RLG InChIKey InChI 1.03 NJSMSOSBMMZSSB-JTQLQIEISA-N RLG SMILES_CANONICAL CACTVS 3.385 "CN1C[C@H](CC1=O)c2ccccc2" RLG SMILES CACTVS 3.385 "CN1C[CH](CC1=O)c2ccccc2" RLG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C[C@H](CC1=O)c2ccccc2" RLG SMILES "OpenEye OEToolkits" 2.0.7 "CN1CC(CC1=O)c2ccccc2" # # 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 RLG "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-1-methyl-4-phenylpyrrolidin-2-one" RLG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{R})-1-methyl-4-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 RLG "Create component" 2020-02-17 RCSB RLG "Initial release" 2020-02-26 RCSB ##