data_A1IT5
# 
_chem_comp.id                                    A1IT5 
_chem_comp.name                                  "~{N}-[[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]methyl]-4-[(~{Z})-phenyldiazenyl]benzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H23 N3 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-13 
_chem_comp.pdbx_modified_date                    2025-11-14 
_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                        421.467 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IT5 
_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        9HD4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1IT5 C4   C1  C 0 1 Y N N N N N 48.853 15.654 -31.030 2.071  0.285  -0.541 C4   A1IT5 1  
A1IT5 C5   C2  C 0 1 Y N N N N N 50.044 15.698 -31.744 2.937  -0.632 0.017  C5   A1IT5 2  
A1IT5 C6   C3  C 0 1 Y N N N N N 51.079 14.811 -31.454 2.954  -0.818 1.402  C6   A1IT5 3  
A1IT5 C10  C4  C 0 1 Y N N N N N 53.878 16.438 -34.340 5.214  0.006  0.376  C10  A1IT5 4  
A1IT5 C13  C5  C 0 1 Y N N N N N 51.517 16.610 -35.773 6.864  -1.127 -1.547 C13  A1IT5 5  
A1IT5 C15  C6  C 0 1 Y N N N N N 50.904 13.874 -30.435 2.092  -0.072 2.211  C15  A1IT5 6  
A1IT5 C20  C7  C 0 1 N N S N N N 42.118 14.233 -29.902 -4.387 0.075  0.951  C20  A1IT5 7  
A1IT5 C21  C8  C 0 1 N N R N N N 41.247 14.017 -31.132 -5.763 -0.326 0.411  C21  A1IT5 8  
A1IT5 C22  C9  C 0 1 N N S N N N 41.581 12.646 -31.749 -5.587 -1.430 -0.636 C22  A1IT5 9  
A1IT5 C24  C10 C 0 1 N N N N N N 43.436 11.128 -32.584 -4.424 -2.049 -2.760 C24  A1IT5 10 
A1IT5 O1   O1  O 0 1 N N N N N N 47.309 13.680 -28.050 -0.180 3.141  0.560  O1   A1IT5 11 
A1IT5 S2   S1  S 0 1 N N N N N N 47.245 14.761 -28.985 0.123  2.194  -0.456 S2   A1IT5 12 
A1IT5 C3   C11 C 0 1 Y N N N N N 48.695 14.715 -30.011 1.225  1.025  0.267  C3   A1IT5 13 
A1IT5 N7   N1  N 0 1 N N N N N N 52.430 14.503 -31.786 3.808  -1.725 1.963  N7   A1IT5 14 
A1IT5 N8   N2  N 0 1 N N N N N N 53.138 15.014 -32.712 4.809  -2.174 1.284  N8   A1IT5 15 
A1IT5 C9   C12 C 0 1 Y N N N N N 52.726 15.825 -33.844 5.418  -1.376 0.355  C9   A1IT5 16 
A1IT5 C11  C13 C 0 1 Y N N N N N 53.841 17.125 -35.542 5.831  0.805  -0.564 C11  A1IT5 17 
A1IT5 C12  C14 C 0 1 Y N N N N N 52.663 17.212 -36.258 6.654  0.241  -1.523 C12  A1IT5 18 
A1IT5 C14  C15 C 0 1 Y N N N N N 51.541 15.918 -34.570 6.245  -1.939 -0.620 C14  A1IT5 19 
A1IT5 C16  C16 C 0 1 Y N N N N N 49.721 13.820 -29.715 1.232  0.842  1.639  C16  A1IT5 20 
A1IT5 N17  N3  N 0 1 N N N N N N 45.955 14.484 -29.907 -1.290 1.396  -0.787 N17  A1IT5 21 
A1IT5 C18  C17 C 0 1 N N N N N N 44.611 14.523 -29.307 -2.103 0.861  0.307  C18  A1IT5 22 
A1IT5 C19  C18 C 0 1 N N R N N N 43.584 14.079 -30.336 -3.499 0.516  -0.216 C19  A1IT5 23 
A1IT5 C23  C19 C 0 1 N N S N N N 43.086 12.484 -32.014 -4.653 -0.931 -1.741 C23  A1IT5 24 
A1IT5 O25  O2  O 0 1 N N N N N N 43.822 12.714 -30.776 -3.402 -0.546 -1.168 O25  A1IT5 25 
A1IT5 O26  O3  O 0 1 N N N N N N 41.091 11.620 -30.880 -5.021 -2.588 -0.018 O26  A1IT5 26 
A1IT5 O27  O4  O 0 1 N N N N N N 39.845 14.069 -30.831 -6.575 -0.809 1.484  O27  A1IT5 27 
A1IT5 O28  O5  O 0 1 N N N N N N 41.832 15.460 -29.264 -4.532 1.155  1.875  O28  A1IT5 28 
A1IT5 O29  O6  O 0 1 N N N N N N 47.093 16.114 -28.495 0.685  2.553  -1.711 O29  A1IT5 29 
A1IT5 H4   H1  H 0 1 N N N N N N 48.054 16.343 -31.263 2.057  0.430  -1.611 H4   A1IT5 30 
A1IT5 H5   H2  H 0 1 N N N N N N 50.169 16.427 -32.531 3.599  -1.205 -0.614 H5   A1IT5 31 
A1IT5 H10  H3  H 0 1 N N N N N N 54.802 16.376 -33.784 4.573  0.448  1.124  H10  A1IT5 32 
A1IT5 H13  H4  H 0 1 N N N N N N 50.597 16.679 -36.334 7.504  -1.561 -2.301 H13  A1IT5 33 
A1IT5 H15  H5  H 0 1 N N N N N N 51.701 13.182 -30.204 2.100  -0.211 3.283  H15  A1IT5 34 
A1IT5 H20  H6  H 0 1 N N N N N N 41.901 13.414 -29.201 -3.931 -0.777 1.454  H20  A1IT5 35 
A1IT5 H21  H7  H 0 1 N N N N N N 41.493 14.794 -31.871 -6.241 0.539  -0.048 H21  A1IT5 36 
A1IT5 H22  H8  H 0 1 N N N N N N 41.061 12.578 -32.716 -6.557 -1.683 -1.065 H22  A1IT5 37 
A1IT5 H24C H9  H 0 0 N N N N N N 44.521 11.070 -32.753 -5.379 -2.344 -3.197 H24C A1IT5 38 
A1IT5 H24A H10 H 0 0 N N N N N N 43.132 10.343 -31.876 -3.759 -1.693 -3.547 H24A A1IT5 39 
A1IT5 H24B H11 H 0 0 N N N N N N 42.909 10.984 -33.539 -3.972 -2.907 -2.262 H24B A1IT5 40 
A1IT5 H11  H12 H 0 1 N N N N N N 54.737 17.595 -35.921 5.672  1.873  -0.552 H11  A1IT5 41 
A1IT5 H12  H13 H 0 1 N N N N N N 52.637 17.749 -37.195 7.134  0.871  -2.257 H12  A1IT5 42 
A1IT5 H14  H14 H 0 1 N N N N N N 50.641 15.452 -34.197 6.410  -3.006 -0.640 H14  A1IT5 43 
A1IT5 H16  H15 H 0 1 N N N N N N 49.595 13.089 -28.930 0.566  1.419  2.263  H16  A1IT5 44 
A1IT5 H17  H16 H 0 1 N N N N N N 45.967 15.168 -30.637 -1.579 1.283  -1.706 H17  A1IT5 45 
A1IT5 H18A H17 H 0 0 N N N N N N 44.577 13.847 -28.440 -1.632 -0.038 0.704  H18A A1IT5 46 
A1IT5 H18B H18 H 0 0 N N N N N N 44.384 15.549 -28.982 -2.185 1.607  1.097  H18B A1IT5 47 
A1IT5 H19  H19 H 0 1 N N N N N N 43.717 14.732 -31.211 -3.935 1.393  -0.693 H19  A1IT5 48 
A1IT5 H23  H20 H 0 1 N N N N N N 43.381 13.249 -32.748 -5.105 -0.073 -2.239 H23  A1IT5 49 
A1IT5 H26  H21 H 0 1 N N N N N N 41.291 10.768 -31.250 -4.881 -3.328 -0.624 H26  A1IT5 50 
A1IT5 H27  H22 H 0 1 N N N N N N 39.345 13.929 -31.626 -7.462 -1.081 1.213  H27  A1IT5 51 
A1IT5 H28  H23 H 0 1 N N N N N N 40.913 15.486 -29.024 -5.088 0.946  2.639  H28  A1IT5 52 
# 
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 
A1IT5 O1  S2   DOUB N N 1  
A1IT5 S2  C3   SING N N 2  
A1IT5 C3  C4   DOUB Y N 3  
A1IT5 C4  C5   SING Y N 4  
A1IT5 C5  C6   DOUB Y N 5  
A1IT5 C6  N7   SING N N 6  
A1IT5 N7  N8   DOUB N N 7  
A1IT5 N8  C9   SING N N 8  
A1IT5 C9  C10  DOUB Y N 9  
A1IT5 C10 C11  SING Y N 10 
A1IT5 C11 C12  DOUB Y N 11 
A1IT5 C12 C13  SING Y N 12 
A1IT5 C13 C14  DOUB Y N 13 
A1IT5 C6  C15  SING Y N 14 
A1IT5 C15 C16  DOUB Y N 15 
A1IT5 S2  N17  SING N N 16 
A1IT5 N17 C18  SING N N 17 
A1IT5 C18 C19  SING N N 18 
A1IT5 C19 C20  SING N N 19 
A1IT5 C20 C21  SING N N 20 
A1IT5 C21 C22  SING N N 21 
A1IT5 C22 C23  SING N N 22 
A1IT5 C23 C24  SING N N 23 
A1IT5 C23 O25  SING N N 24 
A1IT5 C22 O26  SING N N 25 
A1IT5 C21 O27  SING N N 26 
A1IT5 C20 O28  SING N N 27 
A1IT5 S2  O29  DOUB N N 28 
A1IT5 C16 C3   SING Y N 29 
A1IT5 C14 C9   SING Y N 30 
A1IT5 O25 C19  SING N N 31 
A1IT5 C4  H4   SING N N 32 
A1IT5 C5  H5   SING N N 33 
A1IT5 C10 H10  SING N N 34 
A1IT5 C13 H13  SING N N 35 
A1IT5 C15 H15  SING N N 36 
A1IT5 C20 H20  SING N N 37 
A1IT5 C21 H21  SING N N 38 
A1IT5 C22 H22  SING N N 39 
A1IT5 C24 H24C SING N N 40 
A1IT5 C24 H24A SING N N 41 
A1IT5 C24 H24B SING N N 42 
A1IT5 C11 H11  SING N N 43 
A1IT5 C12 H12  SING N N 44 
A1IT5 C14 H14  SING N N 45 
A1IT5 C16 H16  SING N N 46 
A1IT5 N17 H17  SING N N 47 
A1IT5 C18 H18A SING N N 48 
A1IT5 C18 H18B SING N N 49 
A1IT5 C19 H19  SING N N 50 
A1IT5 C23 H23  SING N N 51 
A1IT5 O26 H26  SING N N 52 
A1IT5 O27 H27  SING N N 53 
A1IT5 O28 H28  SING N N 54 
# 
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 
A1IT5 InChI            InChI                1.06  "InChI=1S/C19H23N3O6S/c1-12-17(23)19(25)18(24)16(28-12)11-20-29(26,27)15-9-7-14(8-10-15)22-21-13-5-3-2-4-6-13/h2-10,12,16-20,23-25H,11H2,1H3/b22-21-/t12-,16+,17+,18+,19+/m0/s1" 
A1IT5 InChIKey         InChI                1.06  FZXKDZRYIBYABH-GHJLDVCKSA-N                                                                                                                                                      
A1IT5 SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1O[C@H](CN[S](=O)(=O)c2ccc(cc2)N=Nc3ccccc3)[C@@H](O)[C@H](O)[C@@H]1O"                                                                                                    
A1IT5 SMILES           CACTVS               3.385 "C[CH]1O[CH](CN[S](=O)(=O)c2ccc(cc2)N=Nc3ccccc3)[CH](O)[CH](O)[CH]1O"                                                                                                            
A1IT5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CNS(=O)(=O)c2ccc(cc2)/N=N\c3ccccc3)O)O)O"                                                                                                    
A1IT5 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C(C(C(C(O1)CNS(=O)(=O)c2ccc(cc2)N=Nc3ccccc3)O)O)O"                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1IT5 
_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        "~{N}-[[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]methyl]-4-[(~{Z})-phenyldiazenyl]benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IT5 "Create component" 2024-11-13 PDBE 
A1IT5 "Initial release"  2025-11-19 RCSB 
# 
