data_9P8 # _chem_comp.id 9P8 _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-(pyridin-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 "C27 H40 N4 O16" _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 676.624 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9P8 _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 5O9P _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 9P8 C4 C1 C 0 1 N N S 9.093 17.080 -17.212 -6.880 -3.098 0.845 C4 9P8 1 9P8 C5 C2 C 0 1 N N R 9.581 15.629 -17.224 -5.403 -3.067 0.445 C5 9P8 2 9P8 C6 C3 C 0 1 N N N 8.811 14.817 -16.190 -5.053 -4.348 -0.314 C6 9P8 3 9P8 N1 N1 N 0 1 Y N N 20.345 7.522 -16.667 8.760 -4.113 -0.649 N1 9P8 4 9P8 C3 C4 C 0 1 N N S 9.850 17.853 -18.288 -7.240 -1.787 1.551 C3 9P8 5 9P8 CBQ C5 C 0 1 Y N N 22.493 6.640 -16.794 7.279 -2.438 -1.366 CBQ 9P8 6 9P8 CBS C6 C 0 1 Y N N 22.523 6.615 -15.417 7.704 -2.613 -2.675 CBS 9P8 7 9P8 CBV C7 C 0 1 Y N N 21.465 7.062 -14.629 8.677 -3.566 -2.931 CBV 9P8 8 9P8 CBT C8 C 0 1 Y N N 20.340 7.553 -15.257 9.187 -4.306 -1.881 CBT 9P8 9 9P8 CBP C9 C 0 1 Y N N 21.366 7.113 -17.440 7.836 -3.215 -0.368 CBP 9P8 10 9P8 CBN C10 C 0 1 N N N 21.354 7.139 -18.851 7.381 -3.033 1.057 CBN 9P8 11 9P8 OBO O1 O 0 1 N N N 20.121 7.698 -19.376 6.383 -2.013 1.113 OBO 9P8 12 9P8 CBM C11 C 0 1 N N N 19.952 7.540 -20.812 5.882 -1.761 2.427 CBM 9P8 13 9P8 CBI C12 C 0 1 Y N N 18.763 8.365 -21.337 4.840 -0.673 2.368 CBI 9P8 14 9P8 CBH C13 C 0 1 Y N N 17.540 7.936 -21.611 4.419 -0.015 1.263 CBH 9P8 15 9P8 NBL N2 N 0 1 Y N N 18.815 9.649 -21.579 4.146 -0.172 3.396 NBL 9P8 16 9P8 NBK N3 N 0 1 Y N N 17.716 10.006 -21.954 3.352 0.739 2.958 NBK 9P8 17 9P8 NBJ N4 N 0 1 Y N N 16.875 9.014 -21.991 3.482 0.867 1.684 NBJ 9P8 18 9P8 CAM C14 C 0 1 N N R 15.502 9.227 -22.494 2.743 1.804 0.835 CAM 9P8 19 9P8 CAL C15 C 0 1 N N R 14.906 10.580 -22.132 1.240 1.599 1.035 CAL 9P8 20 9P8 OBB O2 O 0 1 N N N 14.530 10.574 -20.745 0.880 0.278 0.626 OBB 9P8 21 9P8 OBE O3 O 0 1 N N N 15.795 9.218 -23.876 3.091 3.144 1.190 OBE 9P8 22 9P8 CAN C16 C 0 1 N N R 14.661 9.349 -24.714 2.442 4.144 0.401 CAN 9P8 23 9P8 CAR C17 C 0 1 N N N 15.163 9.155 -26.172 2.909 5.530 0.849 CAR 9P8 24 9P8 OAU O4 O 0 1 N N N 15.896 10.335 -26.569 4.303 5.676 0.571 OAU 9P8 25 9P8 CAO C18 C 0 1 N N R 13.953 10.684 -24.487 0.927 4.032 0.584 CAO 9P8 26 9P8 OBA O5 O 0 1 N N N 12.716 10.691 -25.259 0.273 4.993 -0.248 OBA 9P8 27 9P8 CAK C19 C 0 1 N N S 13.647 10.866 -22.986 0.475 2.622 0.190 CAK 9P8 28 9P8 OBG O6 O 0 1 N N N 13.186 12.199 -22.663 -0.928 2.486 0.427 OBG 9P8 29 9P8 CAH C20 C 0 1 N N S 11.921 12.214 -21.964 -1.580 1.573 -0.458 CAH 9P8 30 9P8 CAG C21 C 0 1 N N R 11.568 13.665 -21.605 -3.043 1.411 -0.036 CAG 9P8 31 9P8 OAZ O7 O 0 1 N N N 12.552 14.227 -20.680 -3.102 0.850 1.277 OAZ 9P8 32 9P8 OBD O8 O 0 1 N N N 10.893 11.639 -22.783 -1.524 2.081 -1.792 OBD 9P8 33 9P8 CAI C22 C 0 1 N N R 9.686 11.564 -21.977 -2.129 1.228 -2.767 CAI 9P8 34 9P8 CAQ C23 C 0 1 N N N 8.628 10.781 -22.737 -1.985 1.856 -4.154 CAQ 9P8 35 9P8 OAT O9 O 0 1 N N N 8.382 11.494 -23.951 -0.601 1.914 -4.509 OAT 9P8 36 9P8 CAJ C24 C 0 1 N N R 9.178 12.964 -21.748 -3.614 1.053 -2.438 CAJ 9P8 37 9P8 OAY O10 O 0 1 N N N 7.934 12.907 -21.028 -4.208 0.154 -3.377 OAY 9P8 38 9P8 CAF C25 C 0 1 N N S 10.193 13.738 -20.935 -3.751 0.479 -1.024 CAF 9P8 39 9P8 O1 O11 O 0 1 N N N 9.825 15.110 -20.835 -5.135 0.381 -0.681 O1 9P8 40 9P8 C1 C26 C 0 1 N N S 10.108 15.720 -19.559 -5.433 -0.678 0.231 C1 9P8 41 9P8 O5 O12 O 0 1 N N N 9.366 15.029 -18.525 -5.162 -1.935 -0.393 O5 9P8 42 9P8 O6 O13 O 0 1 N N N 7.443 14.733 -16.566 -3.650 -4.373 -0.585 O6 9P8 43 9P8 O4 O14 O 0 1 N N N 9.363 17.687 -15.935 -7.113 -4.196 1.730 O4 9P8 44 9P8 O3 O15 O 0 1 N N N 9.326 19.179 -18.392 -8.634 -1.779 1.863 O3 9P8 45 9P8 C2 C27 C 0 1 N N R 9.687 17.182 -19.623 -6.913 -0.614 0.622 C2 9P8 46 9P8 O2 O16 O 0 1 N N N 10.472 17.915 -20.586 -7.176 0.618 1.298 O2 9P8 47 9P8 H1 H1 H 0 1 N N N 8.016 17.104 -17.433 -7.497 -3.213 -0.047 H1 9P8 48 9P8 H2 H2 H 0 1 N N N 10.651 15.610 -16.971 -4.786 -2.995 1.341 H2 9P8 49 9P8 H3 H3 H 0 1 N N N 9.236 13.804 -16.130 -5.321 -5.214 0.291 H3 9P8 50 9P8 H4 H4 H 0 1 N N N 8.891 15.306 -15.208 -5.605 -4.376 -1.253 H4 9P8 51 9P8 H5 H5 H 0 1 N N N 10.917 17.883 -18.024 -6.660 -1.697 2.470 H5 9P8 52 9P8 H6 H6 H 0 1 N N N 23.342 6.293 -17.364 6.522 -1.705 -1.130 H6 9P8 53 9P8 H7 H7 H 0 1 N N N 23.406 6.232 -14.927 7.286 -2.020 -3.475 H7 9P8 54 9P8 H8 H8 H 0 1 N N N 21.524 7.025 -13.551 9.031 -3.729 -3.938 H8 9P8 55 9P8 H9 H9 H 0 1 N N N 19.500 7.940 -14.699 9.946 -5.051 -2.072 H9 9P8 56 9P8 H10 H10 H 0 1 N N N 21.465 6.111 -19.226 6.965 -3.970 1.428 H10 9P8 57 9P8 H11 H11 H 0 1 N N N 22.198 7.750 -19.202 8.231 -2.744 1.675 H11 9P8 58 9P8 H12 H12 H 0 1 N N N 19.776 6.478 -21.036 5.434 -2.671 2.826 H12 9P8 59 9P8 H13 H13 H 0 1 N N N 20.870 7.874 -21.318 6.701 -1.445 3.074 H13 9P8 60 9P8 H14 H14 H 0 1 N N N 17.167 6.925 -21.540 4.761 -0.163 0.250 H14 9P8 61 9P8 H15 H15 H 0 1 N N N 14.830 8.408 -22.197 2.999 1.627 -0.210 H15 9P8 62 9P8 H16 H16 H 0 1 N N N 15.651 11.366 -22.323 0.990 1.735 2.087 H16 9P8 63 9P8 H17 H17 H 0 1 N N N 15.295 10.399 -20.210 1.331 -0.423 1.116 H17 9P8 64 9P8 H18 H18 H 0 1 N N N 13.946 8.542 -24.495 2.693 3.997 -0.650 H18 9P8 65 9P8 H19 H19 H 0 1 N N N 14.304 9.009 -26.843 2.349 6.294 0.310 H19 9P8 66 9P8 H20 H20 H 0 1 N N N 15.821 8.275 -26.223 2.739 5.642 1.920 H20 9P8 67 9P8 H21 H21 H 0 1 N N N 16.209 10.229 -27.460 4.669 6.533 0.829 H21 9P8 68 9P8 H22 H22 H 0 1 N N N 14.610 11.501 -24.819 0.671 4.218 1.627 H22 9P8 69 9P8 H23 H23 H 0 1 N N N 12.265 11.516 -25.127 0.516 5.909 -0.057 H23 9P8 70 9P8 H24 H24 H 0 1 N N N 12.873 10.136 -22.705 0.684 2.454 -0.867 H24 9P8 71 9P8 H25 H25 H 0 1 N N N 12.012 11.640 -21.030 -1.081 0.605 -0.415 H25 9P8 72 9P8 H26 H26 H 0 1 N N N 11.544 14.262 -22.529 -3.533 2.385 -0.039 H26 9P8 73 9P8 H27 H27 H 0 1 N N N 12.315 15.123 -20.471 -2.668 1.386 1.954 H27 9P8 74 9P8 H28 H28 H 0 1 N N N 9.891 11.076 -21.013 -1.637 0.256 -2.755 H28 9P8 75 9P8 H29 H29 H 0 1 N N N 7.705 10.715 -22.142 -2.522 1.252 -4.885 H29 9P8 76 9P8 H30 H30 H 0 1 N N N 8.994 9.768 -22.960 -2.399 2.864 -4.142 H30 9P8 77 9P8 H31 H31 H 0 1 N N N 7.723 11.036 -24.460 -0.435 2.302 -5.379 H31 9P8 78 9P8 H32 H32 H 0 1 N N N 9.035 13.462 -22.718 -4.115 2.019 -2.490 H32 9P8 79 9P8 H33 H33 H 0 1 N N N 7.611 13.789 -20.882 -4.153 0.452 -4.295 H33 9P8 80 9P8 H34 H34 H 0 1 N N N 10.264 13.290 -19.933 -3.293 -0.509 -0.985 H34 9P8 81 9P8 H35 H35 H 0 1 N N N 11.186 15.668 -19.347 -4.816 -0.575 1.123 H35 9P8 82 9P8 H36 H36 H 0 1 N N N 6.967 14.226 -15.919 -3.356 -5.159 -1.066 H36 9P8 83 9P8 H37 H37 H 0 1 N N N 8.897 17.215 -15.255 -8.030 -4.276 2.026 H37 9P8 84 9P8 H38 H38 H 0 1 N N N 9.419 19.623 -17.557 -8.932 -0.976 2.313 H38 9P8 85 9P8 H39 H39 H 0 1 N N N 8.626 17.224 -19.909 -7.530 -0.677 -0.275 H39 9P8 86 9P8 H40 H40 H 0 1 N N N 10.187 18.821 -20.603 -6.986 1.405 0.769 H40 9P8 87 # 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 9P8 OAU CAR SING N N 1 9P8 CAR CAN SING N N 2 9P8 OBA CAO SING N N 3 9P8 CAN CAO SING N N 4 9P8 CAN OBE SING N N 5 9P8 CAO CAK SING N N 6 9P8 OAT CAQ SING N N 7 9P8 OBE CAM SING N N 8 9P8 CAK OBG SING N N 9 9P8 CAK CAL SING N N 10 9P8 OBD CAI SING N N 11 9P8 OBD CAH SING N N 12 9P8 CAQ CAI SING N N 13 9P8 OBG CAH SING N N 14 9P8 CAM CAL SING N N 15 9P8 CAM NBJ SING N N 16 9P8 CAL OBB SING N N 17 9P8 NBJ NBK SING Y N 18 9P8 NBJ CBH SING Y N 19 9P8 CAI CAJ SING N N 20 9P8 CAH CAG SING N N 21 9P8 NBK NBL DOUB Y N 22 9P8 CAJ OAY SING N N 23 9P8 CAJ CAF SING N N 24 9P8 CBH CBI DOUB Y N 25 9P8 CAG CAF SING N N 26 9P8 CAG OAZ SING N N 27 9P8 NBL CBI SING Y N 28 9P8 CBI CBM SING N N 29 9P8 CAF O1 SING N N 30 9P8 O1 C1 SING N N 31 9P8 CBM OBO SING N N 32 9P8 O2 C2 SING N N 33 9P8 C2 C1 SING N N 34 9P8 C2 C3 SING N N 35 9P8 C1 O5 SING N N 36 9P8 OBO CBN SING N N 37 9P8 CBN CBP SING N N 38 9P8 O5 C5 SING N N 39 9P8 O3 C3 SING N N 40 9P8 C3 C4 SING N N 41 9P8 CBP CBQ DOUB Y N 42 9P8 CBP N1 SING Y N 43 9P8 C5 C4 SING N N 44 9P8 C5 C6 SING N N 45 9P8 C4 O4 SING N N 46 9P8 CBQ CBS SING Y N 47 9P8 N1 CBT DOUB Y N 48 9P8 O6 C6 SING N N 49 9P8 CBS CBV DOUB Y N 50 9P8 CBT CBV SING Y N 51 9P8 C4 H1 SING N N 52 9P8 C5 H2 SING N N 53 9P8 C6 H3 SING N N 54 9P8 C6 H4 SING N N 55 9P8 C3 H5 SING N N 56 9P8 CBQ H6 SING N N 57 9P8 CBS H7 SING N N 58 9P8 CBV H8 SING N N 59 9P8 CBT H9 SING N N 60 9P8 CBN H10 SING N N 61 9P8 CBN H11 SING N N 62 9P8 CBM H12 SING N N 63 9P8 CBM H13 SING N N 64 9P8 CBH H14 SING N N 65 9P8 CAM H15 SING N N 66 9P8 CAL H16 SING N N 67 9P8 OBB H17 SING N N 68 9P8 CAN H18 SING N N 69 9P8 CAR H19 SING N N 70 9P8 CAR H20 SING N N 71 9P8 OAU H21 SING N N 72 9P8 CAO H22 SING N N 73 9P8 OBA H23 SING N N 74 9P8 CAK H24 SING N N 75 9P8 CAH H25 SING N N 76 9P8 CAG H26 SING N N 77 9P8 OAZ H27 SING N N 78 9P8 CAI H28 SING N N 79 9P8 CAQ H29 SING N N 80 9P8 CAQ H30 SING N N 81 9P8 OAT H31 SING N N 82 9P8 CAJ H32 SING N N 83 9P8 OAY H33 SING N N 84 9P8 CAF H34 SING N N 85 9P8 C1 H35 SING N N 86 9P8 O6 H36 SING N N 87 9P8 O4 H37 SING N N 88 9P8 O3 H38 SING N N 89 9P8 C2 H39 SING N N 90 9P8 O2 H40 SING N N 91 # 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 9P8 InChI InChI 1.03 ;InChI=1S/C27H40N4O16/c32-6-13-16(35)19(38)20(39)26(44-13)47-24-18(37)15(8-34)45-27(22(24)41)46-23-17(36)14(7-33)43-25(21(23)40)31-5-12(29-30-31)10-42-9-11-3-1-2-4-28-11/h1-5,13-27,32-41H,6-10H2/t13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23+,24+,25-,26+,27+/m1/s1 ; 9P8 InChIKey InChI 1.03 GZCRLDXRIWVPBY-FLQYNTDFSA-N 9P8 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(COCc5ccccn5)nn4)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" 9P8 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(COCc5ccccn5)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O" 9P8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)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" 9P8 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)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 9P8 "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-(pyridin-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 9P8 "Create component" 2017-06-20 RCSB 9P8 "Initial release" 2018-05-02 RCSB #