data_9IY
# 
_chem_comp.id                                    9IY 
_chem_comp.name                                  "[(2~{R},3~{S},4~{R},5~{S})-3,4-bis(oxidanyl)-5-[4-[[[4-(phenylsulfonyl)phenyl]carbamoylamino]methyl]phenyl]oxolan-2-yl]methyl dihydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H27 N2 O10 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-11-15 
_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                        578.528 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9IY 
_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        7Q8T 
_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 
9IY N1  N1  N 0 1 N N N -15.792 -9.407  -0.477  -0.782 1.292  -0.488 N1  9IY 1  
9IY C2  C1  C 0 1 Y N N -13.558 -7.205  -3.463  -4.704 -1.053 -1.504 C2  9IY 2  
9IY C4  C2  C 0 1 Y N N -13.385 -5.071  -4.525  -6.881 -0.160 -1.063 C4  9IY 3  
9IY C5  C3  C 0 1 Y N N -13.430 -3.842  -7.045  -8.990 -0.873 0.695  C5  9IY 4  
9IY C6  C4  C 0 1 Y N N -14.634 -3.157  -7.040  -9.259 0.082  1.657  C6  9IY 5  
9IY C7  C5  C 0 1 Y N N -15.362 -3.066  -8.215  -9.544 -0.305 2.954  C7  9IY 6  
9IY C9  C6  C 0 1 Y N N -13.704 -4.344  -9.365  -9.304 -2.602 2.322  C9  9IY 7  
9IY C10 C7  C 0 1 Y N N -12.954 -4.436  -8.205  -9.012 -2.215 1.027  C10 9IY 8  
9IY C12 C8  C 0 1 Y N N -15.205 -5.513  -3.034  -4.956 1.251  -0.866 C12 9IY 9  
9IY C13 C9  C 0 1 N N N -15.481 -10.653 0.212   -0.097 2.193  0.442  C13 9IY 10 
9IY O7  O1  O 0 1 N N N -14.765 -13.899 9.819   9.669  -3.459 0.409  O7  9IY 11 
9IY P   P1  P 0 1 N N N -13.309 -13.837 9.501   8.193  -3.321 -0.219 P   9IY 12 
9IY O5  O2  O 0 1 N N N -12.537 -12.813 10.309  8.143  -4.074 -1.642 O5  9IY 13 
9IY O6  O3  O 0 1 N N N -12.554 -15.160 9.650   7.207  -3.935 0.698  O6  9IY 14 
9IY O4  O4  O 0 1 N N N -13.169 -13.332 7.968   7.840  -1.764 -0.423 O4  9IY 15 
9IY C20 C10 C 0 1 N N N -13.881 -12.142 7.561   7.700  -0.849 0.666  C20 9IY 16 
9IY C19 C11 C 0 1 N N R -12.874 -11.106 7.141   7.364  0.542  0.123  C19 9IY 17 
9IY O3  O5  O 0 1 N N N -12.358 -11.450 5.836   6.039  0.558  -0.449 O3  9IY 18 
9IY C21 C12 C 0 1 N N S -13.406 -9.685  7.001   7.276  1.572  1.278  C21 9IY 19 
9IY O8  O6  O 0 1 N N N -13.349 -8.990  8.243   8.565  2.109  1.582  O8  9IY 20 
9IY C22 C13 C 0 1 N N R -12.440 -9.087  5.982   6.353  2.658  0.675  C22 9IY 21 
9IY O9  O7  O 0 1 N N N -11.219 -8.700  6.601   7.127  3.738  0.150  O9  9IY 22 
9IY C18 C14 C 0 1 N N S -12.214 -10.267 5.025   5.604  1.928  -0.463 C18 9IY 23 
9IY C17 C15 C 0 1 Y N N -13.120 -10.326 3.818   4.118  1.997  -0.227 C17 9IY 24 
9IY C16 C16 C 0 1 Y N N -12.886 -9.493  2.732   3.350  2.917  -0.917 C16 9IY 25 
9IY C15 C17 C 0 1 Y N N -13.657 -9.579  1.587   1.987  2.980  -0.701 C15 9IY 26 
9IY C23 C18 C 0 1 Y N N -14.167 -11.233 3.728   3.520  1.135  0.674  C23 9IY 27 
9IY C24 C19 C 0 1 Y N N -14.941 -11.317 2.584   2.156  1.199  0.891  C24 9IY 28 
9IY C14 C20 C 0 1 Y N N -14.691 -10.498 1.490   1.390  2.123  0.206  C14 9IY 29 
9IY C   C21 C 0 1 N N N -14.985 -8.887  -1.436  -2.126 1.192  -0.463 C   9IY 30 
9IY O   O8  O 0 1 N N N -13.971 -9.464  -1.827  -2.769 1.850  0.331  O   9IY 31 
9IY N   N2  N 0 1 N N N -15.359 -7.632  -1.859  -2.756 0.363  -1.319 N   9IY 32 
9IY C1  C22 C 0 1 Y N N -14.704 -6.789  -2.794  -4.141 0.187  -1.230 C1  9IY 33 
9IY C11 C23 C 0 1 Y N N -14.541 -4.648  -3.887  -6.324 1.076  -0.790 C11 9IY 34 
9IY C3  C24 C 0 1 Y N N -12.902 -6.353  -4.331  -6.072 -1.222 -1.420 C3  9IY 35 
9IY S   S1  S 0 1 N N N -12.490 -3.954  -5.558  -8.626 -0.380 -0.957 S   9IY 36 
9IY O1  O9  O 0 1 N N N -12.496 -2.662  -4.928  -9.205 0.906  -1.129 O1  9IY 37 
9IY O2  O10 O 0 1 N N N -11.226 -4.559  -5.875  -8.941 -1.491 -1.786 O2  9IY 38 
9IY C8  C25 C 0 1 Y N N -14.902 -3.662  -9.370  -9.560 -1.646 3.287  C8  9IY 39 
9IY H1  H1  H 0 1 N N N -16.630 -8.918  -0.234  -0.268 0.770  -1.124 H1  9IY 40 
9IY H2  H2  H 0 1 N N N -13.177 -8.203  -3.303  -4.072 -1.882 -1.787 H2  9IY 41 
9IY H3  H3  H 0 1 N N N -15.000 -2.700  -6.132  -9.246 1.130  1.397  H3  9IY 42 
9IY H4  H4  H 0 1 N N N -16.296 -2.524  -8.226  -9.754 0.441  3.706  H4  9IY 43 
9IY H5  H5  H 0 1 N N N -13.348 -4.810  -10.272 -9.321 -3.650 2.581  H5  9IY 44 
9IY H6  H6  H 0 1 N N N -12.011 -4.963  -8.203  -8.812 -2.961 0.272  H6  9IY 45 
9IY H7  H7  H 0 1 N N N -16.118 -5.195  -2.552  -4.522 2.216  -0.652 H7  9IY 46 
9IY H8  H8  H 0 1 N N N -16.430 -11.153 0.456   -0.443 3.214  0.281  H8  9IY 47 
9IY H9  H9  H 0 1 N N N -14.899 -11.286 -0.474  -0.316 1.893  1.467  H9  9IY 48 
9IY H10 H10 H 0 1 N N N -14.997 -14.785 10.073  10.368 -3.078 -0.140 H10 9IY 49 
9IY H11 H11 H 0 1 N N N -11.782 -13.228 10.709  8.346  -5.018 -1.595 H11 9IY 50 
9IY H12 H12 H 0 1 N N N -14.478 -11.760 8.402   6.898  -1.186 1.323  H12 9IY 51 
9IY H13 H13 H 0 1 N N N -14.546 -12.377 6.717   8.634  -0.805 1.226  H13 9IY 52 
9IY H14 H14 H 0 1 N N N -12.051 -11.099 7.871   8.104  0.854  -0.613 H14 9IY 53 
9IY H15 H15 H 0 1 N N N -14.427 -9.701  6.591   6.825  1.125  2.164  H15 9IY 54 
9IY H16 H16 H 0 1 N N N -13.959 -9.384  8.855   8.561  2.759  2.298  H16 9IY 55 
9IY H17 H17 H 0 1 N N N -12.915 -8.250  5.449   5.651  3.022  1.425  H17 9IY 56 
9IY H18 H18 H 0 1 N N N -11.378 -7.970  7.188   7.664  4.195  0.811  H18 9IY 57 
9IY H19 H19 H 0 1 N N N -11.176 -10.209 4.665   5.852  2.386  -1.421 H19 9IY 58 
9IY H20 H20 H 0 1 N N N -12.089 -8.766  2.782   3.816  3.586  -1.625 H20 9IY 59 
9IY H21 H21 H 0 1 N N N -13.451 -8.921  0.756   1.387  3.699  -1.239 H21 9IY 60 
9IY H22 H22 H 0 1 N N N -14.381 -11.883 4.564   4.119  0.414  1.209  H22 9IY 61 
9IY H23 H23 H 0 1 N N N -15.751 -12.030 2.541   1.690  0.527  1.596  H23 9IY 62 
9IY H24 H24 H 0 1 N N N -16.199 -7.268  -1.456  -2.249 -0.111 -1.997 H24 9IY 63 
9IY H25 H25 H 0 1 N N N -14.921 -3.651  -4.054  -6.959 1.904  -0.512 H25 9IY 64 
9IY H26 H26 H 0 1 N N N -12.018 -6.686  -4.855  -6.510 -2.186 -1.633 H26 9IY 65 
9IY H27 H27 H 0 1 N N N -15.481 -3.595  -10.279 -9.788 -1.949 4.299  H27 9IY 66 
# 
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 
9IY C8  C9  DOUB Y N 1  
9IY C8  C7  SING Y N 2  
9IY C9  C10 SING Y N 3  
9IY C7  C6  DOUB Y N 4  
9IY C10 C5  DOUB Y N 5  
9IY C5  C6  SING Y N 6  
9IY C5  S   SING N N 7  
9IY O2  S   DOUB N N 8  
9IY S   O1  DOUB N N 9  
9IY S   C4  SING N N 10 
9IY C4  C3  DOUB Y N 11 
9IY C4  C11 SING Y N 12 
9IY C3  C2  SING Y N 13 
9IY C11 C12 DOUB Y N 14 
9IY C2  C1  DOUB Y N 15 
9IY C12 C1  SING Y N 16 
9IY C1  N   SING N N 17 
9IY N   C   SING N N 18 
9IY O   C   DOUB N N 19 
9IY C   N1  SING N N 20 
9IY N1  C13 SING N N 21 
9IY C13 C14 SING N N 22 
9IY C14 C15 DOUB Y N 23 
9IY C14 C24 SING Y N 24 
9IY C15 C16 SING Y N 25 
9IY C24 C23 DOUB Y N 26 
9IY C16 C17 DOUB Y N 27 
9IY C23 C17 SING Y N 28 
9IY C17 C18 SING N N 29 
9IY C18 O3  SING N N 30 
9IY C18 C22 SING N N 31 
9IY O3  C19 SING N N 32 
9IY C22 O9  SING N N 33 
9IY C22 C21 SING N N 34 
9IY C21 C19 SING N N 35 
9IY C21 O8  SING N N 36 
9IY C19 C20 SING N N 37 
9IY C20 O4  SING N N 38 
9IY O4  P   SING N N 39 
9IY P   O6  DOUB N N 40 
9IY P   O7  SING N N 41 
9IY P   O5  SING N N 42 
9IY N1  H1  SING N N 43 
9IY C2  H2  SING N N 44 
9IY C6  H3  SING N N 45 
9IY C7  H4  SING N N 46 
9IY C9  H5  SING N N 47 
9IY C10 H6  SING N N 48 
9IY C12 H7  SING N N 49 
9IY C13 H8  SING N N 50 
9IY C13 H9  SING N N 51 
9IY O7  H10 SING N N 52 
9IY O5  H11 SING N N 53 
9IY C20 H12 SING N N 54 
9IY C20 H13 SING N N 55 
9IY C19 H14 SING N N 56 
9IY C21 H15 SING N N 57 
9IY O8  H16 SING N N 58 
9IY C22 H17 SING N N 59 
9IY O9  H18 SING N N 60 
9IY C18 H19 SING N N 61 
9IY C16 H20 SING N N 62 
9IY C15 H21 SING N N 63 
9IY C23 H22 SING N N 64 
9IY C24 H23 SING N N 65 
9IY N   H24 SING N N 66 
9IY C11 H25 SING N N 67 
9IY C3  H26 SING N N 68 
9IY C8  H27 SING N N 69 
# 
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 
9IY InChI            InChI                1.06  "InChI=1S/C25H27N2O10PS/c28-22-21(15-36-38(31,32)33)37-24(23(22)29)17-8-6-16(7-9-17)14-26-25(30)27-18-10-12-20(13-11-18)39(34,35)19-4-2-1-3-5-19/h1-13,21-24,28-29H,14-15H2,(H2,26,27,30)(H2,31,32,33)/t21-,22-,23-,24+/m1/s1" 
9IY InChIKey         InChI                1.06  KYXDHJBRPDKXBZ-YCAMKHIRSA-N                                                                                                                                                                                                    
9IY SMILES_CANONICAL CACTVS               3.385 "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)c2ccc(CNC(=O)Nc3ccc(cc3)[S](=O)(=O)c4ccccc4)cc2"                                                                                                                                 
9IY SMILES           CACTVS               3.385 "O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)c2ccc(CNC(=O)Nc3ccc(cc3)[S](=O)(=O)c4ccccc4)cc2"                                                                                                                                        
9IY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)S(=O)(=O)c2ccc(cc2)NC(=O)NCc3ccc(cc3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O"                                                                                                                                  
9IY SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)S(=O)(=O)c2ccc(cc2)NC(=O)NCc3ccc(cc3)C4C(C(C(O4)COP(=O)(O)O)O)O"                                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           9IY 
_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        "[(2~{R},3~{S},4~{R},5~{S})-3,4-bis(oxidanyl)-5-[4-[[[4-(phenylsulfonyl)phenyl]carbamoylamino]methyl]phenyl]oxolan-2-yl]methyl dihydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9IY "Create component"  2021-11-15 PDBE 
9IY "Initial release"   2021-11-24 RCSB 
9IY "Modify descriptor" 2022-08-22 RCSB 
# 
