data_RLS # _chem_comp.id RLS _chem_comp.name "(4R)-1-methyl-4-{4-[(piperidin-1-yl)sulfonyl]phenyl}pyrrolidin-2-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H22 N2 O3 S" _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 322.422 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RLS _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 6VUC _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 RLS C01 C1 C 0 1 N N N -10.435 -5.410 12.772 -6.091 2.263 -0.030 C01 RLS 1 RLS C03 C2 C 0 1 N N N -12.045 -6.358 11.121 -5.457 -0.113 0.329 C03 RLS 2 RLS C04 C3 C 0 1 N N N -13.354 -5.910 10.448 -4.272 -1.028 0.113 C04 RLS 3 RLS C05 C4 C 0 1 N N R -13.828 -4.599 11.136 -3.369 -0.252 -0.874 C05 RLS 4 RLS C06 C5 C 0 1 Y N N -14.114 -3.499 10.197 -1.912 -0.460 -0.549 C06 RLS 5 RLS C07 C6 C 0 1 Y N N -13.915 -2.160 10.537 -1.063 -0.999 -1.497 C07 RLS 6 RLS C08 C7 C 0 1 Y N N -14.145 -1.122 9.635 0.274 -1.190 -1.199 C08 RLS 7 RLS C09 C8 C 0 1 Y N N -14.601 -1.335 8.334 0.760 -0.841 0.048 C09 RLS 8 RLS C12 C9 C 0 1 N N N -13.006 -1.126 5.509 3.435 1.394 0.965 C12 RLS 9 RLS C13 C10 C 0 1 N N N -11.837 -0.819 4.601 4.924 1.745 1.054 C13 RLS 10 RLS C14 C11 C 0 1 N N N -10.589 -0.477 5.383 5.455 2.054 -0.348 C14 RLS 11 RLS C15 C12 C 0 1 N N N -10.893 0.631 6.373 5.303 0.818 -1.237 C15 RLS 12 RLS C16 C13 C 0 1 N N N -12.115 0.295 7.228 3.819 0.456 -1.352 C16 RLS 13 RLS C19 C14 C 0 1 Y N N -14.765 -2.693 8.008 -0.089 -0.302 0.995 C19 RLS 14 RLS C20 C15 C 0 1 Y N N -14.537 -3.746 8.910 -1.424 -0.106 0.695 C20 RLS 15 RLS C21 C16 C 0 1 N N N -12.581 -4.199 11.959 -3.793 1.209 -0.606 C21 RLS 16 RLS N02 N1 N 0 1 N N N -11.641 -5.312 11.987 -5.163 1.131 -0.087 N02 RLS 17 RLS N11 N2 N 0 1 N N N -13.375 -0.012 6.413 3.265 0.299 0.000 N11 RLS 18 RLS O17 O1 O 0 1 N N N -14.961 1.149 7.904 2.549 -1.178 1.844 O17 RLS 19 RLS O18 O2 O 0 1 N N N -15.795 -0.492 6.258 2.928 -2.105 -0.447 O18 RLS 20 RLS O22 O3 O 0 1 N N N -11.423 -7.378 10.973 -6.520 -0.454 0.804 O22 RLS 21 RLS S10 S1 S 0 1 N N N -14.805 -0.082 7.201 2.463 -1.086 0.428 S10 RLS 22 RLS H1 H1 H 0 1 N N N -10.311 -4.495 13.370 -7.039 1.934 0.397 H1 RLS 23 RLS H2 H2 H 0 1 N N N -10.504 -6.279 13.442 -5.666 3.050 0.592 H2 RLS 24 RLS H3 H3 H 0 1 N N N -9.571 -5.531 12.102 -6.260 2.645 -1.037 H3 RLS 25 RLS H4 H4 H 0 1 N N N -13.179 -5.727 9.378 -3.749 -1.202 1.053 H4 RLS 26 RLS H5 H5 H 0 1 N N N -14.120 -6.691 10.566 -4.594 -1.972 -0.326 H5 RLS 27 RLS H6 H6 H 0 1 N N N -14.682 -4.799 11.800 -3.582 -0.538 -1.904 H6 RLS 28 RLS H7 H7 H 0 1 N N N -13.571 -1.920 11.532 -1.443 -1.271 -2.470 H7 RLS 29 RLS H8 H8 H 0 1 N N N -13.962 -0.108 9.958 0.937 -1.611 -1.939 H8 RLS 30 RLS H9 H9 H 0 1 N N N -13.877 -1.366 4.882 3.076 1.077 1.944 H9 RLS 31 RLS H10 H10 H 0 1 N N N -12.746 -2.000 6.125 2.871 2.265 0.633 H10 RLS 32 RLS H11 H11 H 0 1 N N N -12.100 0.035 3.960 5.054 2.618 1.693 H11 RLS 33 RLS H12 H12 H 0 1 N N N -11.633 -1.699 3.974 5.472 0.902 1.473 H12 RLS 34 RLS H13 H13 H 0 1 N N N -10.243 -1.368 5.927 4.890 2.881 -0.776 H13 RLS 35 RLS H14 H14 H 0 1 N N N -9.803 -0.142 4.690 6.508 2.328 -0.285 H14 RLS 36 RLS H15 H15 H 0 1 N N N -10.023 0.771 7.031 5.703 1.031 -2.228 H15 RLS 37 RLS H16 H16 H 0 1 N N N -11.088 1.562 5.820 5.848 -0.017 -0.796 H16 RLS 38 RLS H17 H17 H 0 1 N N N -11.877 -0.586 7.843 3.288 1.251 -1.874 H17 RLS 39 RLS H18 H18 H 0 1 N N N -12.326 1.153 7.883 3.712 -0.479 -1.903 H18 RLS 40 RLS H19 H19 H 0 1 N N N -15.085 -2.941 7.007 0.291 -0.030 1.969 H19 RLS 41 RLS H20 H20 H 0 1 N N N -14.696 -4.765 8.589 -2.088 0.315 1.436 H20 RLS 42 RLS H21 H21 H 0 1 N N N -12.101 -3.325 11.496 -3.134 1.663 0.135 H21 RLS 43 RLS H22 H22 H 0 1 N N N -12.884 -3.949 12.986 -3.772 1.783 -1.532 H22 RLS 44 # # 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 RLS C13 C14 SING N N 1 RLS C13 C12 SING N N 2 RLS C14 C15 SING N N 3 RLS C12 N11 SING N N 4 RLS O18 S10 DOUB N N 5 RLS C15 C16 SING N N 6 RLS N11 S10 SING N N 7 RLS N11 C16 SING N N 8 RLS S10 O17 DOUB N N 9 RLS S10 C09 SING N N 10 RLS C19 C09 DOUB Y N 11 RLS C19 C20 SING Y N 12 RLS C09 C08 SING Y N 13 RLS C20 C06 DOUB Y N 14 RLS C08 C07 DOUB Y N 15 RLS C06 C07 SING Y N 16 RLS C06 C05 SING N N 17 RLS C04 C03 SING N N 18 RLS C04 C05 SING N N 19 RLS O22 C03 DOUB N N 20 RLS C03 N02 SING N N 21 RLS C05 C21 SING N N 22 RLS C21 N02 SING N N 23 RLS N02 C01 SING N N 24 RLS C01 H1 SING N N 25 RLS C01 H2 SING N N 26 RLS C01 H3 SING N N 27 RLS C04 H4 SING N N 28 RLS C04 H5 SING N N 29 RLS C05 H6 SING N N 30 RLS C07 H7 SING N N 31 RLS C08 H8 SING N N 32 RLS C12 H9 SING N N 33 RLS C12 H10 SING N N 34 RLS C13 H11 SING N N 35 RLS C13 H12 SING N N 36 RLS C14 H13 SING N N 37 RLS C14 H14 SING N N 38 RLS C15 H15 SING N N 39 RLS C15 H16 SING N N 40 RLS C16 H17 SING N N 41 RLS C16 H18 SING N N 42 RLS C19 H19 SING N N 43 RLS C20 H20 SING N N 44 RLS C21 H21 SING N N 45 RLS C21 H22 SING N N 46 # # 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 RLS SMILES ACDLabs 12.01 "CN1C(CC(C1)c2ccc(cc2)S(N3CCCCC3)(=O)=O)=O" RLS InChI InChI 1.03 "InChI=1S/C16H22N2O3S/c1-17-12-14(11-16(17)19)13-5-7-15(8-6-13)22(20,21)18-9-3-2-4-10-18/h5-8,14H,2-4,9-12H2,1H3/t14-/m0/s1" RLS InChIKey InChI 1.03 FJZVEOQSYSYUQK-AWEZNQCLSA-N RLS SMILES_CANONICAL CACTVS 3.385 "CN1C[C@H](CC1=O)c2ccc(cc2)[S](=O)(=O)N3CCCCC3" RLS SMILES CACTVS 3.385 "CN1C[CH](CC1=O)c2ccc(cc2)[S](=O)(=O)N3CCCCC3" RLS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C[C@H](CC1=O)c2ccc(cc2)S(=O)(=O)N3CCCCC3" RLS SMILES "OpenEye OEToolkits" 2.0.7 "CN1CC(CC1=O)c2ccc(cc2)S(=O)(=O)N3CCCCC3" # # 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 RLS "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-1-methyl-4-{4-[(piperidin-1-yl)sulfonyl]phenyl}pyrrolidin-2-one" RLS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{R})-1-methyl-4-(4-piperidin-1-ylsulfonylphenyl)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 RLS "Create component" 2020-02-17 RCSB RLS "Initial release" 2020-02-26 RCSB ##