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 #