data_K7P
# 
_chem_comp.id                                    K7P 
_chem_comp.name                                  "4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylbenzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H17 N O7 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)benzenesulfonamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-19 
_chem_comp.pdbx_modified_date                    2023-05-26 
_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                        351.396 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K7P 
_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        7ZWB 
_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 
K7P C8  C1  C 0 1 Y N N -4.087 2.383  15.591 -2.158 0.379  0.544  C8  K7P 1  
K7P O1  O1  O 0 1 N N N -3.216 4.811  8.156  4.941  2.061  0.516  O1  K7P 2  
K7P O2  O2  O 0 1 N N N -1.341 3.582  9.824  5.666  -0.706 0.525  O2  K7P 3  
K7P C7  C2  C 0 1 Y N N -3.640 3.477  14.853 -0.902 -0.147 0.311  C7  K7P 4  
K7P C1  C3  C 0 1 N N R -4.159 6.070  10.048 2.658  1.475  -0.025 C1  K7P 5  
K7P C2  C4  C 0 1 N N S -3.446 4.803  9.566  4.129  1.057  -0.096 C2  K7P 6  
K7P C3  C5  C 0 1 N N S -2.130 4.658  10.320 4.310  -0.270 0.648  C3  K7P 7  
K7P C4  C6  C 0 1 N N R -2.431 4.529  11.807 3.378  -1.319 0.033  C4  K7P 8  
K7P C5  C7  C 0 1 N N S -2.949 5.897  12.251 1.936  -0.808 0.099  C5  K7P 9  
K7P C6  C8  C 0 1 Y N N -4.537 4.450  14.452 -0.768 -1.338 -0.391 C6  K7P 10 
K7P O3  O3  O 0 1 N N N -1.238 4.188  12.504 3.485  -2.541 0.765  O3  K7P 11 
K7P O5  O4  O 0 1 N N N -5.488 0.968  18.139 -4.757 1.223  1.528  O5  K7P 12 
K7P S1  S1  S 0 1 N N N -6.064 0.913  16.817 -4.882 0.391  0.384  S1  K7P 13 
K7P O4  O5  O 0 1 N N N -7.491 0.947  16.671 -5.794 -0.697 0.309  O4  K7P 14 
K7P N   N1  N 0 1 N N N -5.590 -0.472 16.166 -5.244 1.392  -0.885 N   K7P 15 
K7P C9  C9  C 0 1 Y N N -5.434 2.290  15.919 -3.282 -0.280 0.079  C9  K7P 16 
K7P C10 C10 C 0 1 Y N N -6.315 3.297  15.582 -3.152 -1.463 -0.626 C10 K7P 17 
K7P C11 C11 C 0 1 Y N N -5.862 4.374  14.849 -1.900 -1.997 -0.857 C11 K7P 18 
K7P S   S2  S 0 1 N N N -4.421 5.808  13.307 0.832  -2.012 -0.691 S   K7P 19 
K7P O6  O6  O 0 1 N N N -3.410 6.688  11.135 1.843  0.443  -0.585 O6  K7P 20 
K7P C   C12 C 0 1 N N N -5.608 5.828  10.485 2.457  2.769  -0.816 C   K7P 21 
K7P O   O7  O 0 1 N N N -6.517 6.951  10.553 1.111  3.221  -0.656 O   K7P 22 
K7P H1  H1  H 0 1 N N N -3.394 1.616  15.905 -2.263 1.302  1.094  H1  K7P 23 
K7P H2  H2  H 0 1 N N N -2.773 4.010  7.902  5.887  1.861  0.507  H2  K7P 24 
K7P H3  H3  H 0 1 N N N -0.532 3.527  10.320 5.852  -1.542 0.973  H3  K7P 25 
K7P H4  H4  H 0 1 N N N -2.595 3.565  14.595 -0.025 0.368  0.675  H4  K7P 26 
K7P H5  H5  H 0 1 N N N -4.184 6.774  9.203  2.375  1.637  1.015  H5  K7P 27 
K7P H6  H6  H 0 1 N N N -4.080 3.942  9.823  4.423  0.935  -1.138 H6  K7P 28 
K7P H7  H7  H 0 1 N N N -1.570 5.594  10.181 4.065  -0.135 1.701  H7  K7P 29 
K7P H8  H8  H 0 1 N N N -3.212 3.770  11.963 3.657  -1.490 -1.007 H8  K7P 30 
K7P H9  H9  H 0 1 N N N -2.175 6.427  12.826 1.644  -0.676 1.140  H9  K7P 31 
K7P H10 H10 H 0 1 N N N -1.425 4.107  13.432 2.921  -3.251 0.430  H10 K7P 32 
K7P H11 H11 H 0 1 N N N -5.962 -1.234 16.696 -5.419 2.333  -0.726 H11 K7P 33 
K7P H12 H12 H 0 1 N N N -5.921 -0.528 15.224 -5.281 1.038  -1.787 H12 K7P 34 
K7P H13 H13 H 0 1 N N N -7.349 3.242  15.889 -4.032 -1.974 -0.987 H13 K7P 35 
K7P H14 H14 H 0 1 N N N -6.547 5.165  14.582 -1.800 -2.923 -1.404 H14 K7P 36 
K7P H15 H15 H 0 1 N N N -6.041 5.105  9.778  3.143  3.531  -0.447 H15 K7P 37 
K7P H16 H16 H 0 1 N N N -5.571 5.382  11.490 2.655  2.584  -1.872 H16 K7P 38 
K7P H17 H17 H 0 1 N N N -7.372 6.650  10.837 0.912  4.040  -1.131 H17 K7P 39 
# 
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 
K7P O1  C2  SING N N 1  
K7P C2  C1  SING N N 2  
K7P C2  C3  SING N N 3  
K7P O2  C3  SING N N 4  
K7P C1  C   SING N N 5  
K7P C1  O6  SING N N 6  
K7P C3  C4  SING N N 7  
K7P C   O   SING N N 8  
K7P O6  C5  SING N N 9  
K7P C4  C5  SING N N 10 
K7P C4  O3  SING N N 11 
K7P C5  S   SING N N 12 
K7P S   C6  SING N N 13 
K7P C6  C11 DOUB Y N 14 
K7P C6  C7  SING Y N 15 
K7P C11 C10 SING Y N 16 
K7P C7  C8  DOUB Y N 17 
K7P C10 C9  DOUB Y N 18 
K7P C8  C9  SING Y N 19 
K7P C9  S1  SING N N 20 
K7P N   S1  SING N N 21 
K7P O4  S1  DOUB N N 22 
K7P S1  O5  DOUB N N 23 
K7P C8  H1  SING N N 24 
K7P O1  H2  SING N N 25 
K7P O2  H3  SING N N 26 
K7P C7  H4  SING N N 27 
K7P C1  H5  SING N N 28 
K7P C2  H6  SING N N 29 
K7P C3  H7  SING N N 30 
K7P C4  H8  SING N N 31 
K7P C5  H9  SING N N 32 
K7P O3  H10 SING N N 33 
K7P N   H11 SING N N 34 
K7P N   H12 SING N N 35 
K7P C10 H13 SING N N 36 
K7P C11 H14 SING N N 37 
K7P C   H15 SING N N 38 
K7P C   H16 SING N N 39 
K7P O   H17 SING N N 40 
# 
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 
K7P InChI            InChI                1.06  "InChI=1S/C12H17NO7S2/c13-22(18,19)7-3-1-6(2-4-7)21-12-11(17)10(16)9(15)8(5-14)20-12/h1-4,8-12,14-17H,5H2,(H2,13,18,19)/t8-,9-,10+,11-,12+/m1/s1" 
K7P InChIKey         InChI                1.06  NIQIGNHEHFIPGG-ZIQFBCGOSA-N                                                                                                                       
K7P SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1ccc(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1"                                                                                
K7P SMILES           CACTVS               3.385 "N[S](=O)(=O)c1ccc(S[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1"                                                                                       
K7P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)S(=O)(=O)N"                                                                                
K7P SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1SC2C(C(C(C(O2)CO)O)O)O)S(=O)(=O)N"                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           K7P 
_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~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylbenzenesulfonamide" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      K7P 
_pdbx_chem_comp_synonyms.name         "4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)benzenesulfonamide" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
K7P "Create component"  2022-05-19 PDBE 
K7P "Modify descriptor" 2022-08-22 RCSB 
K7P "Initial release"   2023-05-31 RCSB 
# 
