data_8UJ # _chem_comp.id 8UJ _chem_comp.name "N-{[(3R)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl}methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 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 2017-03-03 _chem_comp.pdbx_modified_date 2017-03-10 _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 260.353 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8UJ _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 5POZ _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 8UJ N1 N1 N 0 1 N N N -4.904 11.156 -1.752 2.689 -0.025 0.612 N1 8UJ 1 8UJ C4 C1 C 0 1 N N N -6.760 10.272 0.318 -0.155 -0.949 0.349 C4 8UJ 2 8UJ C5 C2 C 0 1 N N N -8.187 10.672 0.589 -1.656 -0.838 0.196 C5 8UJ 3 8UJ C6 C3 C 0 1 N N N -7.169 12.616 -0.206 -0.839 1.332 0.071 C6 8UJ 4 8UJ C7 C4 C 0 1 N N N -9.643 12.697 0.504 -3.392 0.913 -0.116 C7 8UJ 5 8UJ C8 C5 C 0 1 N N N -10.364 12.919 -0.833 -4.251 0.448 1.078 C8 8UJ 6 8UJ C10 C6 C 0 1 N N N -10.633 14.894 0.534 -5.228 -0.540 -0.903 C10 8UJ 7 8UJ C1 C7 C 0 1 N N N -2.424 12.132 -2.514 4.866 1.491 -0.092 C1 8UJ 8 8UJ S1 S1 S 0 1 N N N -4.123 11.962 -2.914 4.152 -0.176 -0.149 S1 8UJ 9 8UJ C2 C8 C 0 1 N N N -4.781 11.751 -0.424 1.640 0.811 0.024 C2 8UJ 10 8UJ C3 C9 C 0 1 N N R -6.100 11.656 0.326 0.299 0.489 0.688 C3 8UJ 11 8UJ N2 N2 N 0 1 N N N -8.387 11.974 0.321 -2.012 0.450 0.048 N2 8UJ 12 8UJ C9 C10 C 0 1 N N N -11.382 13.982 -0.434 -5.624 0.106 0.448 C9 8UJ 13 8UJ C11 C11 C 0 1 N N N -9.363 14.145 0.931 -4.013 0.284 -1.375 C11 8UJ 14 8UJ O1 O1 O 0 1 N N N -9.045 9.920 0.994 -2.427 -1.775 0.205 O1 8UJ 15 8UJ O2 O2 O 0 1 N N N -4.712 13.257 -3.079 4.889 -1.063 0.681 O2 8UJ 16 8UJ O3 O3 O 0 1 N N N -4.246 11.183 -4.110 3.817 -0.530 -1.484 O3 8UJ 17 8UJ H1 H1 H 0 1 N N N -5.874 11.122 -1.992 2.525 -0.493 1.446 H1 8UJ 18 8UJ H2 H2 H 0 1 N N N -6.652 9.772 -0.656 0.096 -1.630 1.163 H2 8UJ 19 8UJ H3 H3 H 0 1 N N N -6.359 9.622 1.110 0.299 -1.284 -0.583 H3 8UJ 20 8UJ H4 H4 H 0 1 N N N -7.172 12.653 -1.305 -1.038 2.207 0.690 H4 8UJ 21 8UJ H5 H5 H 0 1 N N N -7.039 13.632 0.195 -0.577 1.638 -0.941 H5 8UJ 22 8UJ H6 H6 H 0 1 N N N -10.304 12.197 1.227 -3.414 2.000 -0.191 H6 8UJ 23 8UJ H7 H7 H 0 1 N N N -10.855 12.000 -1.186 -3.813 -0.436 1.542 H7 8UJ 24 8UJ H8 H8 H 0 1 N N N -9.676 13.288 -1.608 -4.356 1.250 1.808 H8 8UJ 25 8UJ H9 H9 H 0 1 N N N -10.377 15.844 0.042 -4.948 -1.584 -0.759 H9 8UJ 26 8UJ H10 H10 H 0 1 N N N -11.250 15.096 1.422 -6.045 -0.461 -1.620 H10 8UJ 27 8UJ H11 H11 H 0 1 N N N -2.321 12.729 -1.596 4.977 1.803 0.947 H11 8UJ 28 8UJ H12 H12 H 0 1 N N N -1.984 11.137 -2.355 5.842 1.485 -0.576 H12 8UJ 29 8UJ H13 H13 H 0 1 N N N -1.902 12.636 -3.340 4.206 2.186 -0.611 H13 8UJ 30 8UJ H14 H14 H 0 1 N N N -4.004 11.216 0.142 1.881 1.862 0.182 H14 8UJ 31 8UJ H15 H15 H 0 1 N N N -4.498 12.809 -0.526 1.573 0.610 -1.046 H15 8UJ 32 8UJ H16 H16 H 0 1 N N N -5.907 11.924 1.375 0.354 0.637 1.766 H16 8UJ 33 8UJ H17 H17 H 0 1 N N N -11.719 14.546 -1.316 -6.169 -0.604 1.070 H17 8UJ 34 8UJ H18 H18 H 0 1 N N N -12.250 13.521 0.060 -6.211 1.010 0.286 H18 8UJ 35 8UJ H19 H19 H 0 1 N N N -9.194 14.208 2.016 -4.337 1.066 -2.062 H19 8UJ 36 8UJ H20 H20 H 0 1 N N N -8.488 14.548 0.400 -3.288 -0.366 -1.865 H20 8UJ 37 # 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 8UJ O3 S1 DOUB N N 1 8UJ O2 S1 DOUB N N 2 8UJ S1 C1 SING N N 3 8UJ S1 N1 SING N N 4 8UJ N1 C2 SING N N 5 8UJ C8 C9 SING N N 6 8UJ C8 C7 SING N N 7 8UJ C9 C10 SING N N 8 8UJ C2 C3 SING N N 9 8UJ C6 N2 SING N N 10 8UJ C6 C3 SING N N 11 8UJ C4 C3 SING N N 12 8UJ C4 C5 SING N N 13 8UJ N2 C7 SING N N 14 8UJ N2 C5 SING N N 15 8UJ C7 C11 SING N N 16 8UJ C10 C11 SING N N 17 8UJ C5 O1 DOUB N N 18 8UJ N1 H1 SING N N 19 8UJ C4 H2 SING N N 20 8UJ C4 H3 SING N N 21 8UJ C6 H4 SING N N 22 8UJ C6 H5 SING N N 23 8UJ C7 H6 SING N N 24 8UJ C8 H7 SING N N 25 8UJ C8 H8 SING N N 26 8UJ C10 H9 SING N N 27 8UJ C10 H10 SING N N 28 8UJ C1 H11 SING N N 29 8UJ C1 H12 SING N N 30 8UJ C1 H13 SING N N 31 8UJ C2 H14 SING N N 32 8UJ C2 H15 SING N N 33 8UJ C3 H16 SING N N 34 8UJ C9 H17 SING N N 35 8UJ C9 H18 SING N N 36 8UJ C11 H19 SING N N 37 8UJ C11 H20 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 8UJ SMILES ACDLabs 12.01 "N(CC1CC(=O)N(C1)C2CCCC2)S(C)(=O)=O" 8UJ InChI InChI 1.03 "InChI=1S/C11H20N2O3S/c1-17(15,16)12-7-9-6-11(14)13(8-9)10-4-2-3-5-10/h9-10,12H,2-8H2,1H3/t9-/m0/s1" 8UJ InChIKey InChI 1.03 QNSNIWQIVJPNNJ-VIFPVBQESA-N 8UJ SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)NC[C@H]1CN(C2CCCC2)C(=O)C1" 8UJ SMILES CACTVS 3.385 "C[S](=O)(=O)NC[CH]1CN(C2CCCC2)C(=O)C1" 8UJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)NC[C@@H]1CC(=O)N(C1)C2CCCC2" 8UJ SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)NCC1CC(=O)N(C1)C2CCCC2" # 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 8UJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[(3R)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl}methanesulfonamide" 8UJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[[(3~{R})-1-cyclopentyl-5-oxidanylidene-pyrrolidin-3-yl]methyl]methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8UJ "Create component" 2017-03-03 RCSB 8UJ "Initial release" 2017-03-15 RCSB #