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 
# 
