data_KR6
# 
_chem_comp.id                                    KR6 
_chem_comp.name                                  "4-[(2S)-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                         ? 
_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                     KR6 
_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        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 
KR6 C7  C1  C  0 1 Y N N -4.303 4.330  14.466 2.576   -0.809 -0.132 C7  KR6 1  
KR6 C8  C2  C  0 1 Y N N -5.648 4.290  14.826 3.223   -0.674 1.082  C8  KR6 2  
KR6 C9  C3  C  0 1 Y N N -6.156 3.225  15.551 4.436   -0.015 1.150  C9  KR6 3  
KR6 O1  O1  O  0 1 N N N -7.385 0.932  16.741 6.681   1.809  1.428  O1  KR6 4  
KR6 C1  C4  C  0 1 N N N -0.305 7.796  13.317 -2.810  0.363  0.124  C1  KR6 5  
KR6 C5  C5  C  0 1 N N N -0.140 11.551 11.576 -9.450  2.052  -0.060 C5  KR6 6  
KR6 C6  C6  C  0 1 N N N -1.806 5.600  13.316 -0.395  -0.273 0.061  C6  KR6 7  
KR6 C4  C7  C  0 1 N N N -1.549 11.608 12.191 -7.957  2.356  0.078  C4  KR6 8  
KR6 C3  C8  C  0 1 N N N -1.578 11.458 13.713 -7.158  1.058  -0.054 C3  KR6 9  
KR6 C2  C9  C  0 1 N N N -0.593 10.519 14.420 -5.665  1.361  0.084  C2  KR6 10 
KR6 O2  O2  O  0 1 N N N -5.421 1.004  18.176 6.599   2.215  -1.037 O2  KR6 11 
KR6 S   S1  S  0 1 N N N -5.961 0.851  16.855 6.549   1.350  0.090  S   KR6 12 
KR6 N   N1  N  0 1 N N N -5.438 -0.495 16.199 7.736   0.218  -0.136 N   KR6 13 
KR6 C10 C10 C  0 1 Y N N -5.321 2.182  15.917 5.003   0.509  0.004  C10 KR6 14 
KR6 C11 C11 C  0 1 Y N N -3.985 2.197  15.548 4.357   0.373  -1.211 C11 KR6 15 
KR6 C12 C12 C  0 1 Y N N -3.471 3.275  14.836 3.143   -0.284 -1.279 C12 KR6 16 
KR6 SE1 SE1 SE 0 0 N N N -3.742 5.798  13.376 0.860   -1.750 -0.230 SE1 KR6 17 
KR6 C   C13 C  0 1 N N S -1.259 6.842  12.519 -1.828  -0.806 0.022  C   KR6 18 
KR6 O   O3  O  0 1 N N N -2.362 7.613  12.015 -2.034  -1.699 1.119  O   KR6 19 
KR6 SE  SE2 SE 0 0 N N N -1.306 8.721  14.733 -4.642  -0.302 -0.086 SE  KR6 20 
KR6 H1  H1  H  0 1 N N N -6.302 5.099  14.536 2.780   -1.083 1.978  H1  KR6 21 
KR6 H2  H2  H  0 1 N N N -7.199 3.208  15.830 4.940   0.091  2.099  H2  KR6 22 
KR6 H3  H3  H  0 1 N N N 0.505  7.205  13.770 -2.706  0.840  1.099  H3  KR6 23 
KR6 H4  H4  H  0 1 N N N 0.124  8.540  12.630 -2.594  1.088  -0.660 H4  KR6 24 
KR6 H5  H5  H  0 1 N N N -0.211 11.666 10.484 -10.019 2.977  0.034  H5  KR6 25 
KR6 H6  H6  H  0 1 N N N 0.474  12.363 11.991 -9.642  1.606  -1.035 H6  KR6 26 
KR6 H7  H7  H  0 1 N N N 0.324  10.582 11.813 -9.753  1.358  0.724  H7  KR6 27 
KR6 H8  H8  H  0 1 N N N -1.534 4.667  12.800 -0.202  0.181  1.033  H8  KR6 28 
KR6 H9  H9  H  0 1 N N N -1.393 5.589  14.335 -0.263  0.475  -0.721 H9  KR6 29 
KR6 H10 H10 H  0 1 N N N -1.999 12.578 11.932 -7.654  3.050  -0.706 H10 KR6 30 
KR6 H11 H11 H  0 1 N N N -2.149 10.797 11.753 -7.765  2.803  1.054  H11 KR6 31 
KR6 H12 H12 H  0 1 N N N -1.413 12.462 14.132 -7.462  0.363  0.729  H12 KR6 32 
KR6 H13 H13 H  0 1 N N N -2.588 11.112 13.977 -7.350  0.611  -1.030 H13 KR6 33 
KR6 H14 H14 H  0 1 N N N 0.310  10.431 13.798 -5.362  2.056  -0.700 H14 KR6 34 
KR6 H15 H15 H  0 1 N N N -0.328 10.961 15.392 -5.473  1.808  1.059  H15 KR6 35 
KR6 H16 H16 H  0 1 N N N -5.789 -1.276 16.715 7.498   -0.711 -0.281 H16 KR6 36 
KR6 H17 H17 H  0 1 N N N -5.757 -0.551 15.253 8.668   0.484  -0.123 H17 KR6 37 
KR6 H18 H18 H  0 1 N N N -3.343 1.370  15.814 4.800   0.783  -2.107 H18 KR6 38 
KR6 H19 H19 H  0 1 N N N -2.425 3.295  14.569 2.638   -0.389 -2.227 H19 KR6 39 
KR6 H20 H20 H  0 1 N N N -0.685 6.450  11.667 -1.993  -1.338 -0.915 H20 KR6 40 
KR6 H21 H21 H  0 1 N N N -2.031 8.363  11.534 -1.905  -1.292 1.987  H21 KR6 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 
KR6 C5  C4  SING N N 1  
KR6 O   C   SING N N 2  
KR6 C4  C3  SING N N 3  
KR6 C   C6  SING N N 4  
KR6 C   C1  SING N N 5  
KR6 C6  SE1 SING N N 6  
KR6 C1  SE  SING N N 7  
KR6 SE1 C7  SING N N 8  
KR6 C3  C2  SING N N 9  
KR6 C2  SE  SING N N 10 
KR6 C7  C8  DOUB Y N 11 
KR6 C7  C12 SING Y N 12 
KR6 C8  C9  SING Y N 13 
KR6 C12 C11 DOUB Y N 14 
KR6 C11 C10 SING Y N 15 
KR6 C9  C10 DOUB Y N 16 
KR6 C10 S   SING N N 17 
KR6 N   S   SING N N 18 
KR6 O1  S   DOUB N N 19 
KR6 S   O2  DOUB N N 20 
KR6 C8  H1  SING N N 21 
KR6 C9  H2  SING N N 22 
KR6 C1  H3  SING N N 23 
KR6 C1  H4  SING N N 24 
KR6 C5  H5  SING N N 25 
KR6 C5  H6  SING N N 26 
KR6 C5  H7  SING N N 27 
KR6 C6  H8  SING N N 28 
KR6 C6  H9  SING N N 29 
KR6 C4  H10 SING N N 30 
KR6 C4  H11 SING N N 31 
KR6 C3  H12 SING N N 32 
KR6 C3  H13 SING N N 33 
KR6 C2  H14 SING N N 34 
KR6 C2  H15 SING N N 35 
KR6 N   H16 SING N N 36 
KR6 N   H17 SING N N 37 
KR6 C11 H18 SING N N 38 
KR6 C12 H19 SING N N 39 
KR6 C   H20 SING N N 40 
KR6 O   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 
KR6 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-/m0/s1" 
KR6 InChIKey         InChI                1.06  OQEKMFRBPRHRCV-NSHDSACASA-N                                                                                                         
KR6 SMILES_CANONICAL CACTVS               3.385 "CCCC[Se]C[C@H](O)C[Se]c1ccc(cc1)[S](N)(=O)=O"                                                                                      
KR6 SMILES           CACTVS               3.385 "CCCC[Se]C[CH](O)C[Se]c1ccc(cc1)[S](N)(=O)=O"                                                                                       
KR6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC[Se]C[C@@H](C[Se]c1ccc(cc1)S(=O)(=O)N)O"                                                                                       
KR6 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCC[Se]CC(C[Se]c1ccc(cc1)S(=O)(=O)N)O"                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           KR6 
_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~{S})-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 
KR6 "Create component"  2022-06-06 PDBE 
KR6 "Initial release"   2022-06-22 RCSB 
KR6 "Modify descriptor" 2022-08-22 RCSB 
# 
