data_KQU
# 
_chem_comp.id                                    KQU 
_chem_comp.name                                  "4-[(2R)-3-butylselanyl-2-oxidanyl-propyl]selanylbenzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H21 N O3 S Se2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "4-((3-(butylselanyl)-2-hydroxypropyl)selanyl)benzenesulfonamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-06 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        429.296 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KQU 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7ORQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
KQU C7  C1  C  0 1 Y N N -29.036 -2.064 10.854 2.576   -0.808 0.132  C7  KQU 1  
KQU C8  C2  C  0 1 Y N N -29.407 -0.731 10.972 3.140   -0.279 1.278  C8  KQU 2  
KQU C9  C3  C  0 1 Y N N -30.253 -0.329 11.992 4.353   0.380  1.210  C9  KQU 3  
KQU O1  O1  O  0 1 N N N -31.065 -0.555 15.425 6.595   2.221  1.031  O1  KQU 4  
KQU C1  C4  C  0 1 N N N -28.936 -0.105 6.090  -2.810  0.363  -0.125 C1  KQU 5  
KQU C6  C5  C  0 1 N N N -27.913 -1.131 8.246  -0.395  -0.273 -0.061 C6  KQU 6  
KQU O2  O2  O  0 1 N N N -32.824 -1.869 14.261 6.685   1.802  -1.431 O2  KQU 7  
KQU S   S1  S  0 1 N N N -31.851 -0.788 14.166 6.549   1.351  -0.091 S   KQU 8  
KQU N   N1  N  0 1 N N N -32.529 0.565  13.750 7.735   0.220  0.145  N   KQU 9  
KQU C10 C6  C  0 1 Y N N -30.713 -1.270 12.899 5.003   0.510  -0.004 C10 KQU 10 
KQU C11 C7  C  0 1 Y N N -30.341 -2.605 12.793 4.439   -0.021 -1.149 C11 KQU 11 
KQU C12 C8  C  0 1 Y N N -29.515 -2.998 11.755 3.225   -0.679 -1.082 C12 KQU 12 
KQU SE1 SE1 SE 0 0 N N N -27.815 -2.644 9.485  0.860   -1.750 0.230  SE1 KQU 13 
KQU C   C9  C  0 1 N N R -28.643 -1.397 6.905  -1.828  -0.806 -0.022 C   KQU 14 
KQU O   O3  O  0 1 N N N -27.771 -2.247 6.147  -2.034  -1.699 -1.119 O   KQU 15 
KQU H1  H1  H  0 1 N N N -29.034 -0.005 10.265 2.633   -0.380 2.226  H1  KQU 16 
KQU H2  H2  H  0 1 N N N -30.551 0.705  12.079 4.793   0.795  2.105  H2  KQU 17 
KQU H3  H3  H  0 1 N N N -29.594 -0.243 5.220  -2.594  1.088  0.660  H3  KQU 18 
KQU H4  H4  H  0 1 N N N -29.289 0.750  6.685  -2.706  0.840  -1.099 H4  KQU 19 
KQU H6  H6  H  0 1 N N N -26.884 -0.820 8.013  -0.263  0.475  0.721  H6  KQU 20 
KQU H7  H7  H  0 1 N N N -28.437 -0.310 8.758  -0.202  0.181  -1.033 H7  KQU 21 
KQU H8  H8  H  0 1 N N N -33.175 0.847  14.460 8.053   0.030  1.042  H8  KQU 22 
KQU H9  H9  H  0 1 N N N -31.827 1.269  13.639 8.113   -0.252 -0.614 H9  KQU 23 
KQU H10 H10 H  0 1 N N N -30.693 -3.328 13.514 4.947   0.079  -2.097 H10 KQU 24 
KQU H11 H11 H  0 1 N N N -29.243 -4.038 11.648 2.785   -1.093 -1.977 H11 KQU 25 
KQU H12 H12 H  0 1 N N N -29.594 -1.909 7.113  -1.993  -1.338 0.915  H12 KQU 26 
KQU H13 H13 H  0 1 N N N -27.590 -3.037 6.642  -1.905  -1.293 -1.987 H13 KQU 27 
KQU SE  SE  SE 0 0 N N N ?       ?      ?      -4.642  -0.302 0.086  SE  KQU 28 
KQU C2  C10 C  0 1 N N N ?       ?      ?      -5.665  1.361  -0.084 C2  KQU 29 
KQU C3  C11 C  0 1 N N N ?       ?      ?      -7.158  1.057  0.054  C3  KQU 30 
KQU C4  C12 C  0 1 N N N ?       ?      ?      -7.957  2.355  -0.078 C4  KQU 31 
KQU C5  C13 C  0 1 N N N ?       ?      ?      -9.450  2.052  0.060  C5  KQU 32 
KQU H5  H5  H  0 1 N N N ?       ?      ?      -5.362  2.056  0.699  H5  KQU 33 
KQU H14 H14 H  0 1 N N N ?       ?      ?      -5.474  1.808  -1.060 H14 KQU 34 
KQU H15 H15 H  0 1 N N N ?       ?      ?      -7.462  0.363  -0.729 H15 KQU 35 
KQU H16 H16 H  0 1 N N N ?       ?      ?      -7.350  0.611  1.030  H16 KQU 36 
KQU H17 H17 H  0 1 N N N ?       ?      ?      -7.654  3.050  0.705  H17 KQU 37 
KQU H18 H18 H  0 1 N N N ?       ?      ?      -7.766  2.802  -1.054 H18 KQU 38 
KQU H19 H19 H  0 1 N N N ?       ?      ?      -9.753  1.357  -0.724 H19 KQU 39 
KQU H20 H20 H  0 1 N N N ?       ?      ?      -9.642  1.605  1.035  H20 KQU 40 
KQU H21 H21 H  0 1 N N N ?       ?      ?      -10.019 2.977  -0.035 H21 KQU 41 
# 
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 
KQU C1  C   SING N N 1  
KQU O   C   SING N N 2  
KQU C   C6  SING N N 3  
KQU C6  SE1 SING N N 4  
KQU SE1 C7  SING N N 5  
KQU C7  C8  DOUB Y N 6  
KQU C7  C12 SING Y N 7  
KQU C8  C9  SING Y N 8  
KQU C12 C11 DOUB Y N 9  
KQU C9  C10 DOUB Y N 10 
KQU C11 C10 SING Y N 11 
KQU C10 S   SING N N 12 
KQU N   S   SING N N 13 
KQU S   O2  DOUB N N 14 
KQU S   O1  DOUB N N 15 
KQU C8  H1  SING N N 16 
KQU C9  H2  SING N N 17 
KQU C1  H3  SING N N 18 
KQU C1  H4  SING N N 19 
KQU C6  H6  SING N N 20 
KQU C6  H7  SING N N 21 
KQU N   H8  SING N N 22 
KQU N   H9  SING N N 23 
KQU C11 H10 SING N N 24 
KQU C12 H11 SING N N 25 
KQU C   H12 SING N N 26 
KQU O   H13 SING N N 27 
KQU C1  SE  SING N N 28 
KQU SE  C2  SING N N 29 
KQU C2  C3  SING N N 30 
KQU C3  C4  SING N N 31 
KQU C4  C5  SING N N 32 
KQU C2  H5  SING N N 33 
KQU C2  H14 SING N N 34 
KQU C3  H15 SING N N 35 
KQU C3  H16 SING N N 36 
KQU C4  H17 SING N N 37 
KQU C4  H18 SING N N 38 
KQU C5  H19 SING N N 39 
KQU C5  H20 SING N N 40 
KQU C5  H21 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 
KQU InChI            InChI                1.06  "InChI=1S/C13H21NO3SSe2/c1-2-3-8-19-9-11(15)10-20-13-6-4-12(5-7-13)18(14,16)17/h4-7,11,15H,2-3,8-10H2,1H3,(H2,14,16,17)/t11-/m1/s1" 
KQU InChIKey         InChI                1.06  OQEKMFRBPRHRCV-LLVKDONJSA-N                                                                                                         
KQU SMILES_CANONICAL CACTVS               3.385 "CCCC[Se]C[C@@H](O)C[Se]c1ccc(cc1)[S](N)(=O)=O"                                                                                     
KQU SMILES           CACTVS               3.385 "CCCC[Se]C[CH](O)C[Se]c1ccc(cc1)[S](N)(=O)=O"                                                                                       
KQU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC[Se]C[C@H](C[Se]c1ccc(cc1)S(=O)(=O)N)O"                                                                                        
KQU SMILES           "OpenEye OEToolkits" 2.0.7 "CCCC[Se]CC(C[Se]c1ccc(cc1)S(=O)(=O)N)O"                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           KQU 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "4-[(2~{R})-3-butylselanyl-2-oxidanyl-propyl]selanylbenzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KQU "Create component"  2022-06-06 PDBE 
KQU "Modify atom id"    2022-06-14 PDBE 
KQU "Initial release"   2022-06-22 RCSB 
KQU "Modify descriptor" 2022-08-22 RCSB 
# 
