data_9SK
# 
_chem_comp.id                                    9SK 
_chem_comp.name                                  
;5,6-bis(fluoranyl)-3-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H28 F5 N3 O11 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-07 
_chem_comp.pdbx_modified_date                    2018-05-18 
_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                        733.614 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9SK 
_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        5ODY 
_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.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 
9SK C10  C1  C 0 1 N N S -23.981 10.444 -0.562 -3.634  1.506  -0.153 C10  9SK 1  
9SK C13  C2  C 0 1 N N R -23.594 10.587 -3.045 -2.396  3.321  1.033  C13  9SK 2  
9SK C17  C3  C 0 1 N N S -21.730 10.427 -1.638 -1.145  1.536  0.032  C17  9SK 3  
9SK C21  C4  C 0 1 N N R -19.001 7.087  -1.512 2.736   3.263  -1.366 C21  9SK 4  
9SK C22  C5  C 0 1 N N N -19.615 6.033  -0.606 2.661   3.800  -2.796 C22  9SK 5  
9SK C24  C6  C 0 1 N N R -17.461 7.156  -1.306 4.111   2.633  -1.128 C24  9SK 6  
9SK C26  C7  C 0 1 N N S -16.917 8.335  -2.201 4.157   2.045  0.285  C26  9SK 7  
9SK C28  C8  C 0 1 Y N N -14.738 8.707  -1.003 5.735   0.100  0.145  C28  9SK 8  
9SK C02  C9  C 0 1 N N N -27.314 12.268 1.262  -7.057  -1.188 -2.421 C02  9SK 9  
9SK C04  C10 C 0 1 Y N N -28.091 12.900 3.421  -8.717  -2.246 -1.138 C04  9SK 10 
9SK C05  C11 C 0 1 Y N N -27.417 11.796 3.961  -8.162  -1.720 0.043  C05  9SK 11 
9SK C06  C12 C 0 1 N N N -26.744 10.888 3.084  -6.974  -0.868 -0.049 C06  9SK 12 
9SK C07  C13 C 0 1 N N N -26.703 11.059 1.744  -6.449  -0.628 -1.278 C07  9SK 13 
9SK C08  C14 C 0 1 N N N -25.827 10.268 0.860  -5.221  0.234  -1.421 C08  9SK 14 
9SK C11  C15 C 0 1 N N S -24.511 10.993 -1.894 -3.683  2.491  1.019  C11  9SK 15 
9SK C14  C16 C 0 1 N N N -24.150 11.133 -4.376 -2.410  4.265  2.236  C14  9SK 16 
9SK C19  C17 C 0 1 N N S -19.148 9.373  -2.018 1.686   1.724  0.145  C19  9SK 17 
9SK C29  C18 C 0 1 Y N N -13.414 8.566  -1.412 7.030   -0.106 0.522  C29  9SK 18 
9SK C30  C19 C 0 1 Y N N -12.220 8.774  -0.676 7.820   -1.352 0.354  C30  9SK 19 
9SK C31  C20 C 0 1 Y N N -11.011 8.914  -1.334 9.141   -1.406 0.795  C31  9SK 20 
9SK C32  C21 C 0 1 Y N N -9.838  9.094  -0.638 9.873   -2.568 0.637  C32  9SK 21 
9SK C34  C22 C 0 1 Y N N -9.819  9.166  0.764  9.295   -3.678 0.040  C34  9SK 22 
9SK C36  C23 C 0 1 Y N N -11.067 9.025  1.413  7.981   -3.627 -0.400 C36  9SK 23 
9SK C38  C24 C 0 1 Y N N -12.224 8.817  0.701  7.241   -2.471 -0.240 C38  9SK 24 
9SK C41  C25 C 0 1 N N R -17.643 9.632  -1.883 3.018   1.032  0.443  C41  9SK 25 
9SK C43  C26 C 0 1 N N R -22.500 10.808 -0.393 -2.381  0.635  -0.022 C43  9SK 26 
9SK C45  C27 C 0 1 Y N N -27.458 11.637 5.351  -8.746  -2.014 1.281  C45  9SK 27 
9SK C47  C28 C 0 1 Y N N -28.120 12.530 6.187  -9.866  -2.820 1.332  C47  9SK 28 
9SK C49  C29 C 0 1 Y N N -28.792 13.632 5.655  -10.409 -3.337 0.163  C49  9SK 29 
9SK C50  C30 C 0 1 Y N N -28.778 13.817 4.271  -9.842  -3.054 -1.062 C50  9SK 30 
9SK F33  F1  F 0 1 N N N -8.684  9.240  -1.268 11.154  -2.621 1.064  F33  9SK 31 
9SK F35  F2  F 0 1 N N N -8.716  9.341  1.418  10.014  -4.812 -0.113 F35  9SK 32 
9SK F37  F3  F 0 1 N N N -11.057 9.050  2.726  7.422   -4.711 -0.982 F37  9SK 33 
9SK F46  F4  F 0 1 N N N -26.847 10.608 5.935  -8.217  -1.512 2.419  F46  9SK 34 
9SK F48  F5  F 0 1 N N N -28.134 12.338 7.498  -10.435 -3.108 2.523  F48  9SK 35 
9SK N27  N1  N 0 1 Y N N -15.515 8.362  -2.099 5.442   1.373  0.495  N27  9SK 36 
9SK N39  N2  N 0 1 Y N N -13.474 8.141  -2.730 7.448   1.046  1.077  N39  9SK 37 
9SK N40  N3  N 0 1 Y N N -14.679 8.021  -3.105 6.483   1.895  1.043  N40  9SK 38 
9SK O01  O1  O 0 1 N N N -27.224 12.687 0.103  -6.577  -0.965 -3.518 O01  9SK 39 
9SK O03  O2  O 0 1 N N N -28.091 13.121 2.060  -8.148  -1.964 -2.330 O03  9SK 40 
9SK O09  O3  O 0 1 N N N -24.657 10.926 0.535  -4.798  0.678  -0.130 O09  9SK 41 
9SK O12  O4  O 0 1 N N N -24.545 12.409 -1.760 -3.797  1.768  2.246  O12  9SK 42 
9SK O15  O5  O 0 1 N N N -23.407 10.638 -5.449 -1.266  5.120  2.184  O15  9SK 43 
9SK O16  O6  O 0 1 N N N -22.303 10.995 -2.789 -1.269  2.447  1.125  O16  9SK 44 
9SK O20  O7  O 0 1 N N N -19.566 8.316  -1.212 1.721   2.275  -1.173 O20  9SK 45 
9SK O23  O8  O 0 1 N N N -20.984 5.966  -0.848 1.423   4.490  -2.982 O23  9SK 46 
9SK O25  O9  O 0 1 N N N -17.184 7.497  0.033  4.332   1.594  -2.085 O25  9SK 47 
9SK O42  O10 O 0 1 N N N -17.248 10.597 -2.861 3.007   0.530  1.781  O42  9SK 48 
9SK O44  O11 O 0 1 N N N -21.984 10.152 0.754  -2.287  -0.239 -1.148 O44  9SK 49 
9SK S18  S1  S 0 1 N N N -20.016 10.885 -1.505 0.338   0.516  0.259  S18  9SK 50 
9SK H101 H1  H 0 0 N N N -24.056 9.347  -0.597 -3.597  2.059  -1.092 H101 9SK 51 
9SK H131 H2  H 0 0 N N N -23.620 9.489  -3.111 -2.330  3.903  0.114  H131 9SK 52 
9SK H211 H4  H 0 0 N N N -19.199 6.813  -2.559 2.585   4.081  -0.662 H211 9SK 53 
9SK H222 H5  H 0 0 N N N -19.156 5.055  -0.814 3.489   4.486  -2.971 H222 9SK 54 
9SK H221 H6  H 0 0 N N N -19.440 6.304  0.446  2.722   2.969  -3.500 H221 9SK 55 
9SK H241 H7  H 0 0 N N N -16.992 6.207  -1.606 4.883   3.395  -1.231 H241 9SK 56 
9SK H261 H8  H 0 0 N N N -17.178 8.074  -3.237 4.038   2.844  1.017  H261 9SK 57 
9SK H281 H9  H 0 0 N N N -15.088 9.021  -0.031 5.079   -0.608 -0.340 H281 9SK 58 
9SK H061 H10 H 0 0 N N N -26.247 10.029 3.511  -6.523  -0.448 0.838  H061 9SK 59 
9SK H081 H11 H 0 0 N N N -25.571 9.327  1.370  -4.423  -0.346 -1.885 H081 9SK 60 
9SK H082 H12 H 0 0 N N N -26.374 10.045 -0.068 -5.453  1.097  -2.044 H082 9SK 61 
9SK H111 H13 H 0 0 N N N -25.520 10.594 -2.074 -4.541  3.153  0.904  H111 9SK 62 
9SK H141 H14 H 0 0 N N N -25.199 10.822 -4.486 -3.317  4.870  2.213  H141 9SK 63 
9SK H142 H15 H 0 0 N N N -24.092 12.231 -4.370 -2.386  3.681  3.156  H142 9SK 64 
9SK H311 H17 H 0 0 N N N -10.988 8.881  -2.413 9.591   -0.542 1.259  H311 9SK 65 
9SK H381 H18 H 0 0 N N N -13.155 8.685  1.232  6.216   -2.434 -0.578 H381 9SK 66 
9SK H411 H19 H 0 0 N N N -17.404 9.965  -0.862 3.165   0.208  -0.255 H411 9SK 67 
9SK H431 H20 H 0 0 N N N -22.428 11.898 -0.260 -2.442  0.045  0.893  H431 9SK 68 
9SK H491 H21 H 0 0 N N N -29.311 14.326 6.299  -11.285 -3.967 0.214  H491 9SK 69 
9SK H501 H22 H 0 0 N N N -29.293 14.663 3.840  -10.275 -3.462 -1.964 H501 9SK 70 
9SK H121 H23 H 0 0 N N N -24.869 12.796 -2.565 -3.833  2.329  3.032  H121 9SK 71 
9SK H151 H24 H 0 0 N N N -23.758 10.981 -6.263 -1.210  5.747  2.918  H151 9SK 72 
9SK H231 H25 H 0 0 N N N -21.374 5.308  -0.284 1.307   4.858  -3.868 H231 9SK 73 
9SK H251 H26 H 0 0 N N N -16.244 7.540  0.161  4.311   1.895  -3.004 H251 9SK 74 
9SK H421 H27 H 0 0 N N N -17.687 11.422 -2.688 2.310   -0.117 1.952  H421 9SK 75 
9SK H441 H28 H 0 0 N N N -21.067 10.375 0.861  -1.515  -0.822 -1.131 H441 9SK 76 
9SK H171 H29 H 0 0 N N N -21.734 9.330  -1.724 -1.062  2.095  -0.900 H171 9SK 77 
9SK H191 H30 H 0 0 N N N -19.404 9.208  -3.075 1.521   2.522  0.868  H191 9SK 78 
# 
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 
9SK C10 C11  SING N N 1  
9SK C10 C43  SING N N 2  
9SK C10 O09  SING N N 3  
9SK C13 C11  SING N N 4  
9SK C13 C14  SING N N 5  
9SK C13 O16  SING N N 6  
9SK C17 C43  SING N N 7  
9SK C17 O16  SING N N 8  
9SK C17 S18  SING N N 9  
9SK C21 C22  SING N N 10 
9SK C21 C24  SING N N 11 
9SK C21 O20  SING N N 12 
9SK C22 O23  SING N N 13 
9SK C24 C26  SING N N 14 
9SK C24 O25  SING N N 15 
9SK C26 C41  SING N N 16 
9SK C26 N27  SING N N 17 
9SK C28 C29  DOUB Y N 18 
9SK C28 N27  SING Y N 19 
9SK C02 C07  SING N N 20 
9SK C02 O01  DOUB N N 21 
9SK C02 O03  SING N N 22 
9SK C04 C05  DOUB Y N 23 
9SK C04 C50  SING Y N 24 
9SK C04 O03  SING N N 25 
9SK C05 C06  SING N N 26 
9SK C05 C45  SING Y N 27 
9SK C06 C07  DOUB N N 28 
9SK C07 C08  SING N N 29 
9SK C08 O09  SING N N 30 
9SK C11 O12  SING N N 31 
9SK C14 O15  SING N N 32 
9SK C19 C41  SING N N 33 
9SK C19 O20  SING N N 34 
9SK C19 S18  SING N N 35 
9SK C29 C30  SING N N 36 
9SK C29 N39  SING Y N 37 
9SK C30 C31  DOUB Y N 38 
9SK C30 C38  SING Y N 39 
9SK C31 C32  SING Y N 40 
9SK C32 C34  DOUB Y N 41 
9SK C32 F33  SING N N 42 
9SK C34 C36  SING Y N 43 
9SK C34 F35  SING N N 44 
9SK C36 C38  DOUB Y N 45 
9SK C36 F37  SING N N 46 
9SK C41 O42  SING N N 47 
9SK C43 O44  SING N N 48 
9SK C45 C47  DOUB Y N 49 
9SK C45 F46  SING N N 50 
9SK C47 C49  SING Y N 51 
9SK C47 F48  SING N N 52 
9SK C49 C50  DOUB Y N 53 
9SK N27 N40  SING Y N 54 
9SK N39 N40  DOUB Y N 55 
9SK C10 H101 SING N N 56 
9SK C13 H131 SING N N 57 
9SK C17 H171 SING N N 58 
9SK C21 H211 SING N N 59 
9SK C22 H222 SING N N 60 
9SK C22 H221 SING N N 61 
9SK C24 H241 SING N N 62 
9SK C26 H261 SING N N 63 
9SK C28 H281 SING N N 64 
9SK C06 H061 SING N N 65 
9SK C08 H081 SING N N 66 
9SK C08 H082 SING N N 67 
9SK C11 H111 SING N N 68 
9SK C14 H141 SING N N 69 
9SK C14 H142 SING N N 70 
9SK C19 H191 SING N N 71 
9SK C31 H311 SING N N 72 
9SK C38 H381 SING N N 73 
9SK C41 H411 SING N N 74 
9SK C43 H431 SING N N 75 
9SK C49 H491 SING N N 76 
9SK C50 H501 SING N N 77 
9SK O12 H121 SING N N 78 
9SK O15 H151 SING N N 79 
9SK O23 H231 SING N N 80 
9SK O25 H251 SING N N 81 
9SK O42 H421 SING N N 82 
9SK O44 H441 SING N N 83 
# 
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 
9SK InChI            InChI                1.03  
;InChI=1S/C30H28F5N3O11S/c31-13-1-2-17-12(20(13)34)3-11(28(45)47-17)9-46-27-24(42)19(8-40)49-30(26(27)44)50-29-25(43)22(23(41)18(7-39)48-29)38-6-16(36-37-38)10-4-14(32)21(35)15(33)5-10/h1-6,18-19,22-27,29-30,39-44H,7-9H2/t18-,19-,22+,23+,24+,25-,26-,27+,29+,30+/m1/s1
;
9SK InChIKey         InChI                1.03  VZWCREWZIXJWMB-DYBDPJTGSA-N 
9SK SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4)[C@H](O)[C@@H](OCC5=Cc6c(F)c(F)ccc6OC5=O)[C@H]1O" 
9SK SMILES           CACTVS               3.385 "OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4)[CH](O)[CH](OCC5=Cc6c(F)c(F)ccc6OC5=O)[CH]1O" 
9SK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(c2c1OC(=O)C(=C2)CO[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)n5cc(nn5)c6cc(c(c(c6)F)F)F)O)CO)O)F)F" 
9SK SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(c(c2c1OC(=O)C(=C2)COC3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)n5cc(nn5)c6cc(c(c(c6)F)F)F)O)CO)O)F)F" 
# 
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 
9SK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 
;5,6-bis(fluoranyl)-3-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9SK "Create component" 2017-07-07 RCSB 
9SK "Initial release"  2018-05-23 RCSB 
# 
