data_9PK
# 
_chem_comp.id                                    9PK 
_chem_comp.name                                  
;(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(thiophen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H39 N3 O16 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-06-20 
_chem_comp.pdbx_modified_date                    2018-04-27 
_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                        681.663 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9PK 
_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        5O9R 
_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 
9PK C4  C1  C 0 1 N N R -9.084  13.383 21.850 3.650  1.012  2.452  C4  9PK 1  
9PK C5  C2  C 0 1 N N R -9.677  11.995 22.029 2.166  1.191  2.783  C5  9PK 2  
9PK C6  C3  C 0 1 N N N -8.675  11.103 22.764 2.024  1.785  4.186  C6  9PK 3  
9PK C3  C4  C 0 1 N N S -10.083 14.272 21.127 3.785  0.474  1.024  C3  9PK 4  
9PK CBT C5  C 0 1 Y N N -22.236 9.208  16.978 -8.847 -2.436 0.888  CBT 9PK 5  
9PK CBS C6  C 0 1 Y N N -22.379 9.333  15.644 -9.096 -2.787 2.204  CBS 9PK 6  
9PK CBR C7  C 0 1 Y N N -21.746 8.396  14.925 -8.293 -3.731 2.695  CBR 9PK 7  
9PK SBQ S1  S 0 1 Y N N -20.987 7.384  16.004 -7.145 -4.231 1.460  SBQ 9PK 8  
9PK CBP C8  C 0 1 Y N N -21.484 8.163  17.330 -7.841 -3.095 0.312  CBP 9PK 9  
9PK CBN C9  C 0 1 N N N -21.145 7.765  18.768 -7.377 -2.901 -1.109 CBN 9PK 10 
9PK OBO O1  O 0 1 N N N -19.891 8.342  19.140 -6.370 -1.888 -1.146 OBO 9PK 11 
9PK CBM C10 C 0 1 N N N -19.546 7.925  20.463 -5.858 -1.625 -2.454 CBM 9PK 12 
9PK CBL C11 C 0 1 Y N N -18.516 8.891  21.052 -4.809 -0.546 -2.376 CBL 9PK 13 
9PK CBH C12 C 0 1 Y N N -17.334 8.559  21.534 -4.386 0.092  -1.260 CBH 9PK 14 
9PK NBK N1  N 0 1 Y N N -18.660 10.203 21.164 -4.108 -0.036 -3.395 NBK 9PK 15 
9PK NBJ N2  N 0 1 Y N N -17.640 10.643 21.678 -3.308 0.863  -2.941 NBJ 9PK 16 
9PK NBI N3  N 0 1 Y N N -16.818 9.722  21.920 -3.441 0.973  -1.665 NBI 9PK 17 
9PK CAG C13 C 0 1 N N R -15.485 9.905  22.538 -2.696 1.890  -0.800 CAG 9PK 18 
9PK CAK C14 C 0 1 N N R -14.944 11.299 22.263 -1.194 1.678  -1.003 CAK 9PK 19 
9PK OBA O2  O 0 1 N N N -14.839 11.500 20.846 -0.843 0.347  -0.617 OBA 9PK 20 
9PK OAY O3  O 0 1 N N N -15.582 9.699  23.955 -3.034 3.239  -1.132 OAY 9PK 21 
9PK CAI C15 C 0 1 N N R -14.268 9.710  24.532 -2.378 4.220  -0.326 CAI 9PK 22 
9PK CAJ C16 C 0 1 N N N -14.359 9.357  26.018 -2.836 5.617  -0.750 CAJ 9PK 23 
9PK OBB O4  O 0 1 N N N -15.463 10.050 26.606 -4.229 5.768  -0.470 OBB 9PK 24 
9PK CAH C17 C 0 1 N N R -13.657 11.093 24.375 -0.863 4.101  -0.510 CAH 9PK 25 
9PK OAZ O5  O 0 1 N N N -12.340 11.102 24.947 -0.203 5.042  0.338  OAZ 9PK 26 
9PK CAL C18 C 0 1 N N S -13.572 11.446 22.900 -0.422 2.681  -0.141 CAL 9PK 27 
9PK O1  O6  O 0 1 N N N -13.120 12.801 22.756 0.980  2.539  -0.380 O1  9PK 28 
9PK C1  C19 C 0 1 N N S -11.872 12.818 22.049 1.624  1.599  0.482  C1  9PK 29 
9PK C2  C20 C 0 1 N N R -11.409 14.255 21.870 3.086  1.436  0.059  C2  9PK 30 
9PK O2  O7  O 0 1 N N N -12.390 14.984 21.118 3.143  0.908  -1.268 O2  9PK 31 
9PK O5  O8  O 0 1 N N N -10.888 12.087 22.795 1.569  2.072  1.829  O5  9PK 32 
9PK O6  O9  O 0 1 N N N -8.285  11.731 23.989 0.641  1.843  4.540  O6  9PK 33 
9PK O4  O10 O 0 1 N N N -7.878  13.292 21.078 4.236  0.087  3.370  O4  9PK 34 
9PK O3  O11 O 0 1 N N N -9.580  15.615 21.077 5.169  0.373  0.680  O3  9PK 35 
9PK CAM C21 C 0 1 N N S -9.834  16.174 19.779 5.462  -0.671 -0.250 CAM 9PK 36 
9PK OBD O12 O 0 1 N N N -9.085  15.451 18.791 5.182  -1.937 0.351  OBD 9PK 37 
9PK CAO C22 C 0 1 N N R -9.435  15.926 17.483 5.418  -3.055 -0.507 CAO 9PK 38 
9PK CAP C23 C 0 1 N N N -8.741  15.067 16.425 5.060  -4.348 0.229  CAP 9PK 39 
9PK OBG O13 O 0 1 N N N -7.361  14.910 16.768 3.657  -4.369 0.500  OBG 9PK 40 
9PK CAN C24 C 0 1 N N S -8.993  17.372 17.333 6.896  -3.088 -0.906 CAN 9PK 41 
9PK OBE O14 O 0 1 N N N -9.349  17.849 16.028 7.122  -4.171 -1.810 OBE 9PK 42 
9PK CAR C25 C 0 1 N N S -9.677  18.225 18.389 7.261  -1.766 -1.589 CAR 9PK 43 
9PK OBC O15 O 0 1 N N N -9.160  19.562 18.335 8.656  -1.758 -1.899 OBC 9PK 44 
9PK CAQ C26 C 0 1 N N R -9.415  17.635 19.765 6.941  -0.608 -0.639 CAQ 9PK 45 
9PK OBF O16 O 0 1 N N N -10.169 18.359 20.748 7.210  0.634  -1.293 OBF 9PK 46 
9PK H1  H1  H 0 1 N N N -8.871  13.813 22.840 4.158  1.973  2.529  H1  9PK 47 
9PK H2  H2  H 0 1 N N N -9.884  11.561 21.039 1.666  0.223  2.745  H2  9PK 48 
9PK H3  H3  H 0 1 N N N -9.141  10.131 22.983 2.556  1.158  4.901  H3  9PK 49 
9PK H4  H4  H 0 1 N N N -7.788  10.950 22.132 2.445  2.790  4.199  H4  9PK 50 
9PK H5  H5  H 0 1 N N N -10.237 13.885 20.109 3.319  -0.510 0.959  H5  9PK 51 
9PK H6  H6  H 0 1 N N N -22.684 9.885  17.690 -9.426 -1.688 0.367  H6  9PK 52 
9PK H7  H7  H 0 1 N N N -22.957 10.125 15.191 -9.882 -2.330 2.788  H7  9PK 53 
9PK H8  H8  H 0 1 N N N -21.732 8.314  13.848 -8.340 -4.128 3.699  H8  9PK 54 
9PK H9  H9  H 0 1 N N N -21.932 8.130  19.445 -6.965 -3.837 -1.487 H9  9PK 55 
9PK H10 H10 H 0 1 N N N -21.080 6.669  18.839 -8.220 -2.598 -1.729 H10 9PK 56 
9PK H11 H11 H 0 1 N N N -20.448 7.922  21.093 -5.415 -2.534 -2.861 H11 9PK 57 
9PK H12 H12 H 0 1 N N N -19.120 6.912  20.428 -6.670 -1.295 -3.103 H12 9PK 58 
9PK H13 H13 H 0 1 N N N -16.891 7.576  21.600 -4.732 -0.068 -0.250 H13 9PK 59 
9PK H14 H14 H 0 1 N N N -14.788 9.171  22.107 -2.953 1.697  0.242  H14 9PK 60 
9PK H15 H15 H 0 1 N N N -15.626 12.042 22.703 -0.943 1.831  -2.053 H15 9PK 61 
9PK H16 H16 H 0 1 N N N -14.501 12.371 20.673 -1.299 -0.342 -1.120 H16 9PK 62 
9PK H17 H17 H 0 1 N N N -13.625 8.973  24.029 -2.631 4.057  0.722  H17 9PK 63 
9PK H18 H18 H 0 1 N N N -14.506 8.272  26.129 -2.271 6.368  -0.197 H18 9PK 64 
9PK H19 H19 H 0 1 N N N -13.428 9.655  26.523 -2.663 5.747  -1.818 H19 9PK 65 
9PK H20 H20 H 0 1 N N N -15.520 9.831  27.529 -4.588 6.632  -0.714 H20 9PK 66 
9PK H21 H21 H 0 1 N N N -14.297 11.828 24.884 -0.606 4.304  -1.550 H21 9PK 67 
9PK H22 H22 H 0 1 N N N -12.393 10.881 25.869 -0.440 5.963  0.163  H22 9PK 68 
9PK H23 H23 H 0 1 N N N -12.871 10.757 22.406 -0.634 2.496  0.912  H23 9PK 69 
9PK H24 H24 H 0 1 N N N -12.000 12.363 21.056 1.117  0.636  0.415  H24 9PK 70 
9PK H25 H25 H 0 1 N N N -11.271 14.714 22.860 3.583  2.406  0.087  H25 9PK 71 
9PK H26 H26 H 0 1 N N N -13.218 14.973 21.583 2.719  1.467  -1.933 H26 9PK 72 
9PK H27 H27 H 0 1 N N N -7.663  11.177 24.445 0.475  2.210  5.420  H27 9PK 73 
9PK H28 H28 H 0 1 N N N -7.254  12.736 21.530 4.181  0.363  4.295  H28 9PK 74 
9PK H29 H29 H 0 1 N N N -10.908 16.113 19.551 4.846  -0.548 -1.141 H29 9PK 75 
9PK H30 H30 H 0 1 N N N -10.523 15.865 17.335 4.802  -2.964 -1.401 H30 9PK 76 
9PK H31 H31 H 0 1 N N N -8.821  15.558 15.444 5.323  -5.204 -0.392 H31 9PK 77 
9PK H32 H32 H 0 1 N N N -9.223  14.079 16.381 5.612  -4.397 1.168  H32 9PK 78 
9PK H33 H33 H 0 1 N N N -6.930  14.376 16.111 3.358  -5.161 0.966  H33 9PK 79 
9PK H34 H34 H 0 1 N N N -7.904  17.431 17.475 7.511  -3.220 -0.016 H34 9PK 80 
9PK H35 H35 H 0 1 N N N -9.073  18.753 15.934 8.040  -4.252 -2.105 H35 9PK 81 
9PK H36 H36 H 0 1 N N N -10.761 18.229 18.201 6.682  -1.657 -2.506 H36 9PK 82 
9PK H37 H37 H 0 1 N N N -9.588  20.094 18.995 8.958  -0.949 -2.334 H37 9PK 83 
9PK H38 H38 H 0 1 N N N -8.339  17.702 19.986 7.557  -0.690 0.257  H38 9PK 84 
9PK H39 H39 H 0 1 N N N -10.005 17.990 21.608 7.030  1.412  -0.748 H39 9PK 85 
# 
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 
9PK CBR CBS DOUB Y N 1  
9PK CBR SBQ SING Y N 2  
9PK CBS CBT SING Y N 3  
9PK SBQ CBP SING Y N 4  
9PK OBE CAN SING N N 5  
9PK CAP OBG SING N N 6  
9PK CAP CAO SING N N 7  
9PK CBT CBP DOUB Y N 8  
9PK CBP CBN SING N N 9  
9PK CAN CAO SING N N 10 
9PK CAN CAR SING N N 11 
9PK CAO OBD SING N N 12 
9PK OBC CAR SING N N 13 
9PK CAR CAQ SING N N 14 
9PK CBN OBO SING N N 15 
9PK OBD CAM SING N N 16 
9PK OBO CBM SING N N 17 
9PK CAQ CAM SING N N 18 
9PK CAQ OBF SING N N 19 
9PK CAM O3  SING N N 20 
9PK CBM CBL SING N N 21 
9PK OBA CAK SING N N 22 
9PK CBL NBK SING Y N 23 
9PK CBL CBH DOUB Y N 24 
9PK O3  C3  SING N N 25 
9PK O4  C4  SING N N 26 
9PK O2  C2  SING N N 27 
9PK C3  C4  SING N N 28 
9PK C3  C2  SING N N 29 
9PK NBK NBJ DOUB Y N 30 
9PK CBH NBI SING Y N 31 
9PK NBJ NBI SING Y N 32 
9PK C4  C5  SING N N 33 
9PK C2  C1  SING N N 34 
9PK NBI CAG SING N N 35 
9PK C5  C6  SING N N 36 
9PK C5  O5  SING N N 37 
9PK C1  O1  SING N N 38 
9PK C1  O5  SING N N 39 
9PK CAK CAG SING N N 40 
9PK CAK CAL SING N N 41 
9PK CAG OAY SING N N 42 
9PK O1  CAL SING N N 43 
9PK C6  O6  SING N N 44 
9PK CAL CAH SING N N 45 
9PK OAY CAI SING N N 46 
9PK CAH CAI SING N N 47 
9PK CAH OAZ SING N N 48 
9PK CAI CAJ SING N N 49 
9PK CAJ OBB SING N N 50 
9PK C4  H1  SING N N 51 
9PK C5  H2  SING N N 52 
9PK C6  H3  SING N N 53 
9PK C6  H4  SING N N 54 
9PK C3  H5  SING N N 55 
9PK CBT H6  SING N N 56 
9PK CBS H7  SING N N 57 
9PK CBR H8  SING N N 58 
9PK CBN H9  SING N N 59 
9PK CBN H10 SING N N 60 
9PK CBM H11 SING N N 61 
9PK CBM H12 SING N N 62 
9PK CBH H13 SING N N 63 
9PK CAG H14 SING N N 64 
9PK CAK H15 SING N N 65 
9PK OBA H16 SING N N 66 
9PK CAI H17 SING N N 67 
9PK CAJ H18 SING N N 68 
9PK CAJ H19 SING N N 69 
9PK OBB H20 SING N N 70 
9PK CAH H21 SING N N 71 
9PK OAZ H22 SING N N 72 
9PK CAL H23 SING N N 73 
9PK C1  H24 SING N N 74 
9PK C2  H25 SING N N 75 
9PK O2  H26 SING N N 76 
9PK O6  H27 SING N N 77 
9PK O4  H28 SING N N 78 
9PK CAM H29 SING N N 79 
9PK CAO H30 SING N N 80 
9PK CAP H31 SING N N 81 
9PK CAP H32 SING N N 82 
9PK OBG H33 SING N N 83 
9PK CAN H34 SING N N 84 
9PK OBE H35 SING N N 85 
9PK CAR H36 SING N N 86 
9PK OBC H37 SING N N 87 
9PK CAQ H38 SING N N 88 
9PK OBF H39 SING N N 89 
# 
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 
9PK InChI            InChI                1.03  
;InChI=1S/C26H39N3O16S/c30-5-12-15(33)18(36)19(37)25(42-12)45-23-17(35)14(7-32)43-26(21(23)39)44-22-16(34)13(6-31)41-24(20(22)38)29-4-10(27-28-29)8-40-9-11-2-1-3-46-11/h1-4,12-26,30-39H,5-9H2/t12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22+,23+,24-,25+,26+/m1/s1
;
9PK InChIKey         InChI                1.03  PCTXRGORDHBRNF-KACUVCQDSA-N 
9PK SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H]([C@@H]3O)n4cc(COCc5sccc5)nn4)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" 
9PK SMILES           CACTVS               3.385 "OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(COCc5sccc5)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O" 
9PK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(sc1)COCc2cn(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O" 
9PK SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(sc1)COCc2cn(nn2)C3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)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 
9PK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 
;(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(thiophen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9PK "Create component" 2017-06-20 RCSB 
9PK "Initial release"  2018-05-02 RCSB 
# 
