data_RLV # _chem_comp.id RLV _chem_comp.name "4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-N-propylbenzene-1-sulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H20 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 296.385 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RLV _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 6VUF _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 RLV C01 C1 C 0 1 N N N 12.632 -1.650 26.986 5.528 2.212 0.195 C01 RLV 1 RLV C03 C2 C 0 1 N N N 11.284 -0.128 28.838 4.892 -0.091 -0.487 C03 RLV 2 RLV C04 C3 C 0 1 N N N 11.602 0.443 30.218 3.728 -1.048 -0.347 C04 RLV 3 RLV C05 C4 C 0 1 N N R 12.915 -0.206 30.588 2.879 -0.447 0.798 C05 RLV 4 RLV C06 C5 C 0 1 Y N N 13.865 0.821 31.187 1.407 -0.626 0.529 C06 RLV 5 RLV C07 C6 C 0 1 Y N N 13.402 1.934 31.967 0.619 -1.317 1.430 C07 RLV 6 RLV C08 C7 C 0 1 Y N N 14.337 2.843 32.488 -0.731 -1.482 1.183 C08 RLV 7 RLV C09 C8 C 0 1 Y N N 15.727 2.685 32.250 -1.293 -0.955 0.036 C09 RLV 8 RLV C13 C9 C 0 1 N N N 17.045 5.243 30.534 -3.567 1.477 -0.112 C13 RLV 9 RLV C14 C10 C 0 1 N N N 16.059 5.907 29.556 -4.656 2.415 0.412 C14 RLV 10 RLV C15 C11 C 0 1 N N N 16.778 6.391 28.290 -4.415 3.827 -0.125 C15 RLV 11 RLV C17 C12 C 0 1 Y N N 16.132 1.582 31.472 -0.505 -0.264 -0.865 C17 RLV 12 RLV C18 C13 C 0 1 Y N N 15.223 0.645 30.937 0.844 -0.094 -0.616 C18 RLV 13 RLV C19 C14 C 0 1 N N N 13.457 -0.829 29.246 3.275 1.045 0.734 C19 RLV 14 RLV N02 N1 N 0 1 N N N 12.355 -0.879 28.264 4.613 1.069 0.131 N02 RLV 15 RLV N12 N2 N 0 1 N N N 16.712 5.273 31.983 -3.798 0.125 0.402 N12 RLV 16 RLV O11 O1 O 0 1 N N N 18.203 3.280 32.764 -3.183 -1.041 -1.684 O11 RLV 17 RLV O16 O2 O 0 1 N N N 16.632 4.137 34.324 -3.418 -2.313 0.454 O16 RLV 18 RLV O20 O3 O 0 1 N N N 10.171 0.061 28.320 5.927 -0.338 -1.069 O20 RLV 19 RLV S10 S1 S 0 1 N N N 16.917 3.865 32.935 -3.014 -1.165 -0.279 S10 RLV 20 RLV H1 H1 H 0 1 N N N 13.649 -2.067 27.022 6.451 1.969 -0.331 H1 RLV 21 RLV H2 H2 H 0 1 N N N 11.904 -2.469 26.887 5.061 3.078 -0.273 H2 RLV 22 RLV H3 H3 H 0 1 N N N 12.543 -0.973 26.123 5.753 2.439 1.237 H3 RLV 23 RLV H4 H4 H 0 1 N N N 11.705 1.537 30.174 3.151 -1.085 -1.271 H4 RLV 24 RLV H5 H5 H 0 1 N N N 10.817 0.178 30.941 4.082 -2.043 -0.077 H5 RLV 25 RLV H6 H6 H 0 1 N N N 12.740 -1.015 31.312 3.155 -0.883 1.758 H6 RLV 26 RLV H7 H7 H 0 1 N N N 12.347 2.071 32.151 1.059 -1.730 2.326 H7 RLV 27 RLV H8 H8 H 0 1 N N N 13.992 3.677 33.081 -1.346 -2.023 1.887 H8 RLV 28 RLV H9 H9 H 0 1 N N N 17.137 4.187 30.240 -3.594 1.461 -1.201 H9 RLV 29 RLV H10 H10 H 0 1 N N N 18.017 5.744 30.410 -2.591 1.831 0.222 H10 RLV 30 RLV H11 H11 H 0 1 N N N 15.586 6.768 30.052 -5.631 2.061 0.078 H11 RLV 31 RLV H12 H12 H 0 1 N N N 15.287 5.177 29.273 -4.629 2.431 1.502 H12 RLV 32 RLV H13 H13 H 0 1 N N N 16.051 6.860 27.611 -5.191 4.495 0.248 H13 RLV 33 RLV H14 H14 H 0 1 N N N 17.549 7.125 28.565 -3.439 4.181 0.209 H14 RLV 34 RLV H15 H15 H 0 1 N N N 17.250 5.534 27.786 -4.442 3.811 -1.214 H15 RLV 35 RLV H16 H16 H 0 1 N N N 17.186 1.448 31.276 -0.944 0.148 -1.762 H16 RLV 36 RLV H17 H17 H 0 1 N N N 15.573 -0.189 30.347 1.459 0.450 -1.318 H17 RLV 37 RLV H18 H18 H 0 1 N N N 13.830 -1.846 29.435 2.571 1.596 0.110 H18 RLV 38 RLV H19 H19 H 0 1 N N N 14.274 -0.206 28.853 3.304 1.471 1.736 H19 RLV 39 RLV H20 H20 H 0 1 N N N 17.279 5.986 32.395 -4.410 -0.015 1.142 H20 RLV 40 # # 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 RLV C01 N02 SING N N 1 RLV N02 C03 SING N N 2 RLV N02 C19 SING N N 3 RLV C15 C14 SING N N 4 RLV O20 C03 DOUB N N 5 RLV C03 C04 SING N N 6 RLV C19 C05 SING N N 7 RLV C14 C13 SING N N 8 RLV C04 C05 SING N N 9 RLV C13 N12 SING N N 10 RLV C05 C06 SING N N 11 RLV C18 C06 DOUB Y N 12 RLV C18 C17 SING Y N 13 RLV C06 C07 SING Y N 14 RLV C17 C09 DOUB Y N 15 RLV C07 C08 DOUB Y N 16 RLV N12 S10 SING N N 17 RLV C09 C08 SING Y N 18 RLV C09 S10 SING N N 19 RLV O11 S10 DOUB N N 20 RLV S10 O16 DOUB N N 21 RLV C01 H1 SING N N 22 RLV C01 H2 SING N N 23 RLV C01 H3 SING N N 24 RLV C04 H4 SING N N 25 RLV C04 H5 SING N N 26 RLV C05 H6 SING N N 27 RLV C07 H7 SING N N 28 RLV C08 H8 SING N N 29 RLV C13 H9 SING N N 30 RLV C13 H10 SING N N 31 RLV C14 H11 SING N N 32 RLV C14 H12 SING N N 33 RLV C15 H13 SING N N 34 RLV C15 H14 SING N N 35 RLV C15 H15 SING N N 36 RLV C17 H16 SING N N 37 RLV C18 H17 SING N N 38 RLV C19 H18 SING N N 39 RLV C19 H19 SING N N 40 RLV N12 H20 SING N N 41 # # 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 RLV SMILES ACDLabs 12.01 "CN2C(CC(c1ccc(S(NCCC)(=O)=O)cc1)C2)=O" RLV InChI InChI 1.03 "InChI=1S/C14H20N2O3S/c1-3-8-15-20(18,19)13-6-4-11(5-7-13)12-9-14(17)16(2)10-12/h4-7,12,15H,3,8-10H2,1-2H3/t12-/m0/s1" RLV InChIKey InChI 1.03 UOJMSGYUFCDFLH-LBPRGKRZSA-N RLV SMILES_CANONICAL CACTVS 3.385 "CCCN[S](=O)(=O)c1ccc(cc1)[C@@H]2CN(C)C(=O)C2" RLV SMILES CACTVS 3.385 "CCCN[S](=O)(=O)c1ccc(cc1)[CH]2CN(C)C(=O)C2" RLV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCNS(=O)(=O)c1ccc(cc1)[C@H]2CC(=O)N(C2)C" RLV SMILES "OpenEye OEToolkits" 2.0.7 "CCCNS(=O)(=O)c1ccc(cc1)C2CC(=O)N(C2)C" # # 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 RLV "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-N-propylbenzene-1-sulfonamide" RLV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(3~{R})-1-methyl-5-oxidanylidene-pyrrolidin-3-yl]-~{N}-propyl-benzenesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RLV "Create component" 2020-02-17 RCSB RLV "Initial release" 2020-02-26 RCSB ##