data_YUT
# 
_chem_comp.id                                    YUT 
_chem_comp.name                                  "{difluoro[(R)-hydroxy{[(1s,2R,3S,4S,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphoryl]methyl}phosphonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H19 F2 O26 P7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-22 
_chem_comp.pdbx_modified_date                    2023-12-29 
_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                        774.023 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YUT 
_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        8G9E 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
YUT C5  C1  C 0 1 N N N N N N 0.897  20.842 12.407 -0.322 -0.049 0.388  C5  YUT 1  
YUT C4  C2  C 0 1 N N S N N N -0.588 20.732 12.145 0.490  -1.277 -0.030 C4  YUT 2  
YUT C2  C3  C 0 1 N N N N N N -0.077 19.892 9.844  2.603  0.029  0.239  C2  YUT 3  
YUT C1  C4  C 0 1 N N S N N N 1.456  20.019 10.143 1.792  1.256  0.657  C1  YUT 4  
YUT C3  C5  C 0 1 N N R N N N -0.869 19.661 11.121 1.858  -1.241 0.654  C3  YUT 5  
YUT O55 O1  O 0 1 N N N N N N 3.526  22.018 17.550 -6.008 1.194  1.343  O55 YUT 6  
YUT PB5 P1  P 0 1 N N N N N N 3.228  23.442 17.070 -5.953 -0.048 0.319  PB5 YUT 7  
YUT O65 O2  O 0 1 N N N N N N 4.420  24.312 16.747 -6.046 -1.316 1.076  O65 YUT 8  
YUT O75 O3  O 0 1 N N N N N N 1.951  24.101 17.575 -7.185 0.053  -0.713 O75 YUT 9  
YUT C45 C6  C 0 1 N N N N N N 2.717  23.127 15.143 -4.382 -0.005 -0.604 C45 YUT 10 
YUT F51 F1  F 0 1 N N N N N N 3.768  22.712 14.428 -4.334 -1.084 -1.494 F51 YUT 11 
YUT F52 F2  F 0 1 N N N N N N 2.191  24.275 14.570 -4.293 1.194  -1.320 F52 YUT 12 
YUT PA5 P2  P 0 1 N N N N N N 1.472  21.739 14.909 -2.987 -0.119 0.564  PA5 YUT 13 
YUT O25 O4  O 0 1 N N N N N N 2.126  20.357 15.104 -3.037 1.021  1.506  O25 YUT 14 
YUT O35 O5  O 0 1 N N N N N N 0.205  22.143 15.680 -3.089 -1.499 1.388  O35 YUT 15 
YUT O15 O6  O 0 1 N N N N N N 1.149  21.939 13.286 -1.599 -0.082 -0.251 O15 YUT 16 
YUT O14 O7  O 0 1 N N N N N N -1.058 20.203 13.377 -0.206 -2.463 0.358  O14 YUT 17 
YUT PA4 P3  P 0 1 N N N N N N -2.372 20.767 14.224 -0.689 -3.580 -0.696 PA4 YUT 18 
YUT O34 O8  O 0 1 N N N N N N -2.546 22.240 13.815 -1.319 -4.831 0.099  O34 YUT 19 
YUT O44 O9  O 0 1 N N N N N N -2.044 20.480 15.670 -1.803 -2.951 -1.674 O44 YUT 20 
YUT O24 O10 O 0 1 N N N N N N -3.566 19.868 13.754 0.469  -4.037 -1.496 O24 YUT 21 
YUT O13 O11 O 0 1 N N N N N N -2.279 19.679 10.805 2.616  -2.388 0.263  O13 YUT 22 
YUT PA3 P4  P 0 1 N N N N N N -3.177 18.329 10.958 3.157  -3.481 1.314  PA3 YUT 23 
YUT O33 O12 O 0 1 N N N N N N -2.541 17.342 10.025 2.024  -4.000 2.113  O33 YUT 24 
YUT O43 O13 O 0 1 N N N N N N -4.610 18.872 10.561 3.852  -4.695 0.516  O43 YUT 25 
YUT O23 O14 O 0 1 N N N N N N -3.048 17.987 12.446 4.235  -2.796 2.294  O23 YUT 26 
YUT O12 O15 O 0 1 N N N N N N -0.512 21.112 9.293  2.780  0.035  -1.179 O12 YUT 27 
YUT PA2 P5  P 0 1 N N N N N N -0.908 21.286 7.706  4.227  0.074  -1.883 PA2 YUT 28 
YUT O32 O16 O 0 1 N N N N N N -0.058 20.368 6.871  5.051  -1.048 -1.379 O32 YUT 29 
YUT O42 O17 O 0 1 N N N N N N -0.602 22.707 7.545  4.053  -0.061 -3.477 O42 YUT 30 
YUT O22 O18 O 0 1 N N N N N N -2.402 20.990 7.637  4.954  1.469  -1.538 O22 YUT 31 
YUT O11 O19 O 0 1 N N N N N N 2.112  20.537 8.964  2.488  2.442  0.269  O11 YUT 32 
YUT PA1 P6  P 0 1 N N N N N N 3.249  19.668 8.157  2.971  3.560  1.323  PA1 YUT 33 
YUT O31 O20 O 0 1 N N N N N N 2.448  18.315 7.919  1.684  4.243  2.007  O31 YUT 34 
YUT O41 O21 O 0 1 N N N N N N 3.709  20.386 6.898  3.807  2.926  2.366  O41 YUT 35 
YUT O21 O22 O 0 1 N N N N N N 4.430  19.527 9.160  3.831  4.684  0.556  O21 YUT 36 
YUT C6  C7  C 0 1 N N R N N N 1.751  21.053 11.183 0.424  1.221  -0.027 C6  YUT 37 
YUT O16 O23 O 0 1 N N N N N N 3.121  20.920 11.653 -0.334 2.368  0.363  O16 YUT 38 
YUT PA6 P7  P 0 1 N N N N N N 4.286  22.141 11.305 -0.875 3.461  -0.687 PA6 YUT 39 
YUT O36 O24 O 0 1 N N N N N N 3.669  23.549 11.394 0.373  4.213  -1.371 O36 YUT 40 
YUT O46 O25 O 0 1 N N N N N N 4.753  21.679 9.988  -1.677 2.786  -1.733 O46 YUT 41 
YUT O26 O26 O 0 1 N N N N N N 5.291  21.875 12.430 -1.794 4.536  0.082  O26 YUT 42 
YUT H1  H1  H 0 1 N N N N N N 1.225  19.911 12.893 -0.456 -0.054 1.470  H1  YUT 43 
YUT H2  H2  H 0 1 N N N N N N -1.038 21.699 11.875 0.624  -1.272 -1.112 H2  YUT 44 
YUT H3  H3  H 0 1 N N N N N N -0.241 19.056 9.148  3.578  0.054  0.726  H3  YUT 45 
YUT H4  H4  H 0 1 N N N N N N 1.863  19.040 10.437 1.657  1.251  1.739  H4  YUT 46 
YUT H5  H5  H 0 1 N N N N N N -0.592 18.682 11.540 1.723  -1.246 1.736  H5  YUT 47 
YUT H6  H6  H 0 1 N N N N N N 4.466  21.882 17.576 -5.951 2.059  0.915  H6  YUT 48 
YUT H7  H7  H 0 1 N N N N N N 2.078  25.041 17.625 -8.054 0.037  -0.290 H7  YUT 49 
YUT H8  H8  H 0 1 N N N N N N -0.063 21.429 16.247 -3.062 -2.291 0.833  H8  YUT 50 
YUT H9  H9  H 0 1 N N N N N N -3.363 22.343 13.341 -1.632 -5.544 -0.474 H9  YUT 51 
YUT H10 H10 H 0 1 N N N N N N -2.631 19.810 16.001 -2.592 -2.630 -1.216 H10 YUT 52 
YUT H11 H11 H 0 1 N N N N N N -4.884 18.476 9.742  4.201  -5.392 1.088  H11 YUT 53 
YUT H12 H12 H 0 1 N N N N N N -3.259 18.753 12.967 5.006  -2.433 1.837  H12 YUT 54 
YUT H13 H13 H 0 1 N N N N N N 0.105  22.810 6.919  4.887  -0.045 -3.967 H13 YUT 55 
YUT H14 H14 H 0 1 N N N N N N -2.553 20.251 7.059  4.469  2.250  -1.839 H14 YUT 56 
YUT H15 H15 H 0 1 N N N N N N 2.373  18.151 6.986  1.090  4.679  1.381  H15 YUT 57 
YUT H16 H16 H 0 1 N N N N N N 4.623  20.374 9.544  4.156  5.391  1.130  H16 YUT 58 
YUT H17 H17 H 0 1 N N N N N N 1.577  22.059 10.774 0.558  1.226  -1.109 H17 YUT 59 
YUT H18 H18 H 0 1 N N N N N N 3.674  23.952 10.534 0.944  4.678  -0.743 H18 YUT 60 
YUT H19 H19 H 0 1 N N N N N N 6.061  21.447 12.073 -2.155 5.226  -0.491 H19 YUT 61 
# 
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 
YUT O32 PA2 DOUB N N 1  
YUT O41 PA1 DOUB N N 2  
YUT O42 PA2 SING N N 3  
YUT O22 PA2 SING N N 4  
YUT PA2 O12 SING N N 5  
YUT O31 PA1 SING N N 6  
YUT PA1 O11 SING N N 7  
YUT PA1 O21 SING N N 8  
YUT O11 C1  SING N N 9  
YUT O12 C2  SING N N 10 
YUT C2  C1  SING N N 11 
YUT C2  C3  SING N N 12 
YUT O46 PA6 DOUB N N 13 
YUT O33 PA3 DOUB N N 14 
YUT C1  C6  SING N N 15 
YUT O43 PA3 SING N N 16 
YUT O13 PA3 SING N N 17 
YUT O13 C3  SING N N 18 
YUT PA3 O23 SING N N 19 
YUT C3  C4  SING N N 20 
YUT C6  O16 SING N N 21 
YUT C6  C5  SING N N 22 
YUT PA6 O36 SING N N 23 
YUT PA6 O16 SING N N 24 
YUT PA6 O26 SING N N 25 
YUT C4  C5  SING N N 26 
YUT C4  O14 SING N N 27 
YUT C5  O15 SING N N 28 
YUT O15 PA5 SING N N 29 
YUT O14 PA4 SING N N 30 
YUT O24 PA4 DOUB N N 31 
YUT O34 PA4 SING N N 32 
YUT PA4 O44 SING N N 33 
YUT F51 C45 SING N N 34 
YUT F52 C45 SING N N 35 
YUT PA5 O25 DOUB N N 36 
YUT PA5 C45 SING N N 37 
YUT PA5 O35 SING N N 38 
YUT C45 PB5 SING N N 39 
YUT O65 PB5 DOUB N N 40 
YUT PB5 O55 SING N N 41 
YUT PB5 O75 SING N N 42 
YUT C5  H1  SING N N 43 
YUT C4  H2  SING N N 44 
YUT C2  H3  SING N N 45 
YUT C1  H4  SING N N 46 
YUT C3  H5  SING N N 47 
YUT O55 H6  SING N N 48 
YUT O75 H7  SING N N 49 
YUT O35 H8  SING N N 50 
YUT O34 H9  SING N N 51 
YUT O44 H10 SING N N 52 
YUT O43 H11 SING N N 53 
YUT O23 H12 SING N N 54 
YUT O42 H13 SING N N 55 
YUT O22 H14 SING N N 56 
YUT O31 H15 SING N N 57 
YUT O21 H16 SING N N 58 
YUT C6  H17 SING N N 59 
YUT O36 H18 SING N N 60 
YUT O26 H19 SING N N 61 
# 
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 
YUT SMILES           ACDLabs              12.01 "OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)C(F)(F)P(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O"                                                                                                                                                                    
YUT InChI            InChI                1.06  "InChI=1S/C7H19F2O26P7/c8-7(9,36(10,11)12)37(13,14)30-1-2(31-38(15,16)17)4(33-40(21,22)23)6(35-42(27,28)29)5(34-41(24,25)26)3(1)32-39(18,19)20/h1-6H,(H,13,14)(H2,10,11,12)(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)/t1-,2-,3+,4+,5-,6+" 
YUT InChIKey         InChI                1.06  WXRZISRVPNTHSS-QWBQGLJISA-N                                                                                                                                                                                                                                      
YUT SMILES_CANONICAL CACTVS               3.385 "O[P](O)(=O)O[C@@H]1[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(=O)C(F)(F)[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O"                                                                                                                          
YUT SMILES           CACTVS               3.385 "O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(=O)C(F)(F)[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O"                                                                                                                                    
YUT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[C@H]1([C@H](C([C@H]([C@@H](C1OP(=O)(C(F)(F)P(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O"                                                                                                                                                 
YUT SMILES           "OpenEye OEToolkits" 2.0.7 "C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(C(F)(F)P(=O)(O)O)O"                                                                                                                                                                  
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
YUT "SYSTEMATIC NAME" ACDLabs              12.01 "{difluoro[(R)-hydroxy{[(1s,2R,3S,4S,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphoryl]methyl}phosphonic acid"      
YUT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[bis(fluoranyl)-[oxidanyl-[(2~{S},3~{R},5~{S},6~{R})-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxy-phosphoryl]methyl]phosphonic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YUT "Create component" 2023-02-22 RCSB 
YUT "Initial release"  2024-01-03 RCSB 
# 
