data_9PH # _chem_comp.id 9PH _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-(phenylmethoxymethyl)-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 "C28 H41 N3 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 675.636 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9PH _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 5O9Q _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 9PH C4 C1 C 0 1 N N S -9.041 17.332 17.307 6.904 -3.029 -0.873 C4 9PH 1 9PH C5 C2 C 0 1 N N R -9.529 15.886 17.376 5.425 -3.018 -0.479 C5 9PH 2 9PH C6 C3 C 0 1 N N N -8.802 14.963 16.381 5.084 -4.314 0.258 C6 9PH 3 9PH C3 C4 C 0 1 N N S -9.748 18.169 18.376 7.253 -1.704 -1.558 C3 9PH 4 9PH CBQ C5 C 0 1 Y N N -22.651 9.197 17.440 -8.901 -2.545 0.799 CBQ 9PH 5 9PH CBS C6 C 0 1 Y N N -22.863 9.532 16.099 -9.332 -2.721 2.100 CBS 9PH 6 9PH CBV C7 C 0 1 Y N N -22.212 8.827 15.088 -8.693 -3.629 2.923 CBV 9PH 7 9PH CBT C8 C 0 1 Y N N -21.346 7.786 15.419 -7.621 -4.360 2.445 CBT 9PH 8 9PH CBR C9 C 0 1 Y N N -21.139 7.454 16.760 -7.190 -4.184 1.143 CBR 9PH 9 9PH CBP C10 C 0 1 Y N N -21.784 8.153 17.778 -7.830 -3.276 0.320 CBP 9PH 10 9PH CBN C11 C 0 1 N N N -21.553 7.799 19.112 -7.363 -3.088 -1.100 CBN 9PH 11 9PH OBO O1 O 0 1 N N N -20.250 8.255 19.499 -6.373 -2.059 -1.144 OBO 9PH 12 9PH CBM C12 C 0 1 N N N -19.919 7.903 20.843 -5.861 -1.800 -2.453 CBM 9PH 13 9PH CBI C13 C 0 1 Y N N -18.778 8.791 21.341 -4.830 -0.703 -2.381 CBI 9PH 14 9PH CBH C14 C 0 1 Y N N -17.554 8.404 21.650 -4.421 -0.047 -1.270 CBH 9PH 15 9PH NBL N1 N 0 1 Y N N -18.863 10.097 21.540 -4.134 -0.191 -3.402 NBL 9PH 16 9PH NBK N2 N 0 1 Y N N -17.767 10.485 21.948 -3.350 0.725 -2.954 NBK 9PH 17 9PH NBJ N3 N 0 1 Y N N -16.940 9.523 22.024 -3.490 0.845 -1.680 NBJ 9PH 18 9PH CAM C15 C 0 1 N N R -15.562 9.637 22.508 -2.763 1.783 -0.821 CAM 9PH 19 9PH CAL C16 C 0 1 N N R -14.877 10.943 22.119 -1.257 1.593 -1.018 CAL 9PH 20 9PH OBB O2 O 0 1 N N N -14.553 10.896 20.727 -0.886 0.272 -0.618 OBB 9PH 21 9PH OBE O3 O 0 1 N N N -15.791 9.612 23.919 -3.122 3.122 -1.167 OBE 9PH 22 9PH CAN C17 C 0 1 N N R -14.581 9.670 24.685 -2.485 4.121 -0.368 CAN 9PH 23 9PH CAR C18 C 0 1 N N N -14.906 9.456 26.172 -2.964 5.507 -0.807 CAR 9PH 24 9PH OAU O4 O 0 1 N N N -16.200 9.967 26.454 -4.360 5.637 -0.534 OAU 9PH 25 9PH CAO C19 C 0 1 N N R -13.909 11.010 24.429 -0.968 4.025 -0.547 CAO 9PH 26 9PH OBA O5 O 0 1 N N N -12.683 11.097 25.172 -0.326 4.985 0.295 OBA 9PH 27 9PH CAK C20 C 0 1 N N S -13.604 11.129 22.943 -0.505 2.617 -0.162 CAK 9PH 28 9PH OBG O6 O 0 1 N N N -13.089 12.450 22.716 0.900 2.495 -0.395 OBG 9PH 29 9PH CAH C21 C 0 1 N N S -11.873 12.502 21.984 1.556 1.574 0.478 CAH 9PH 30 9PH CAG C22 C 0 1 N N R -11.538 13.968 21.759 3.023 1.432 0.061 CAG 9PH 31 9PH OAZ O7 O 0 1 N N N -12.578 14.581 20.978 3.093 0.893 -1.261 OAZ 9PH 32 9PH OBD O8 O 0 1 N N N -10.843 11.896 22.766 1.489 2.060 1.820 OBD 9PH 33 9PH CAI C23 C 0 1 N N R -9.572 11.887 22.099 2.097 1.197 2.784 CAI 9PH 34 9PH CAQ C24 C 0 1 N N N -8.598 11.163 23.033 1.940 1.802 4.181 CAQ 9PH 35 9PH OAT O9 O 0 1 N N N -8.493 11.861 24.278 0.555 1.842 4.530 OAT 9PH 36 9PH CAJ C25 C 0 1 N N R -9.118 13.329 21.821 3.585 1.040 2.460 CAJ 9PH 37 9PH OAY O10 O 0 1 N N N -7.907 13.298 21.050 4.183 0.133 3.388 OAY 9PH 38 9PH CAF C26 C 0 1 N N S -10.194 14.081 21.046 3.734 0.490 1.038 CAF 9PH 39 9PH O1 O11 O 0 1 N N N -9.814 15.463 20.969 5.120 0.409 0.700 O1 9PH 40 9PH C1 C27 C 0 1 N N S -10.043 16.067 19.686 5.432 -0.633 -0.227 C1 9PH 41 9PH O5 O12 O 0 1 N N N -9.260 15.394 18.693 5.170 -1.901 0.376 O5 9PH 42 9PH O6 O13 O 0 1 N N N -7.425 14.824 16.750 3.680 -4.356 0.523 O6 9PH 43 9PH O4 O14 O 0 1 N N N -9.334 17.885 16.018 7.150 -4.110 -1.774 O4 9PH 44 9PH O3 O15 O 0 1 N N N -9.159 19.475 18.414 8.648 -1.675 -1.863 O3 9PH 45 9PH C2 C28 C 0 1 N N R -9.614 17.525 19.753 6.912 -0.548 -0.611 C2 9PH 46 9PH O2 O16 O 0 1 N N N -10.431 18.237 20.684 7.165 0.696 -1.267 O2 9PH 47 9PH H1 H1 H 0 1 N N N -7.957 17.354 17.495 7.518 -3.150 0.019 H1 9PH 48 9PH H2 H2 H 0 1 N N N -10.609 15.859 17.167 4.811 -2.937 -1.376 H2 9PH 49 9PH H3 H3 H 0 1 N N N -8.866 15.395 15.371 5.362 -5.168 -0.359 H3 9PH 50 9PH H4 H4 H 0 1 N N N -9.281 13.973 16.387 5.633 -4.352 1.199 H4 9PH 51 9PH H5 H5 H 0 1 N N N -10.815 18.242 18.120 6.676 -1.605 -2.477 H5 9PH 52 9PH H6 H6 H 0 1 N N N -23.159 9.747 18.218 -9.403 -1.839 0.154 H6 9PH 53 9PH H7 H7 H 0 1 N N N -23.534 10.340 15.846 -10.169 -2.150 2.474 H7 9PH 54 9PH H8 H8 H 0 1 N N N -22.378 9.086 14.053 -9.029 -3.767 3.940 H8 9PH 55 9PH H9 H9 H 0 1 N N N -20.836 7.238 14.641 -7.121 -5.069 3.088 H9 9PH 56 9PH H10 H10 H 0 1 N N N -20.470 6.644 17.011 -6.353 -4.755 0.770 H10 9PH 57 9PH H11 H11 H 0 1 N N N -22.313 8.267 19.754 -6.935 -4.020 -1.468 H11 9PH 58 9PH H12 H12 H 0 1 N N N -21.607 6.705 19.218 -8.210 -2.805 -1.726 H12 9PH 59 9PH H13 H13 H 0 1 N N N -20.800 8.045 21.486 -5.402 -2.705 -2.849 H13 9PH 60 9PH H14 H14 H 0 1 N N N -19.605 6.849 20.878 -6.676 -1.490 -3.107 H14 9PH 61 9PH H15 H15 H 0 1 N N N -17.144 7.406 21.608 -4.769 -0.204 -0.260 H15 9PH 62 9PH H16 H16 H 0 1 N N N -14.956 8.779 22.181 -3.020 1.595 0.221 H16 9PH 63 9PH H17 H17 H 0 1 N N N -15.560 11.780 22.324 -1.005 1.740 -2.068 H17 9PH 64 9PH H18 H18 H 0 1 N N N -14.125 11.706 20.473 -1.329 -0.429 -1.116 H18 9PH 65 9PH H19 H19 H 0 1 N N N -13.899 8.870 24.362 -2.739 3.965 0.680 H19 9PH 66 9PH H20 H20 H 0 1 N N N -14.879 8.381 26.402 -2.414 6.272 -0.260 H20 9PH 67 9PH H21 H21 H 0 1 N N N -14.162 9.982 26.789 -2.790 5.629 -1.876 H21 9PH 68 9PH H22 H22 H 0 1 N N N -16.400 9.834 27.373 -4.733 6.493 -0.787 H22 9PH 69 9PH H23 H23 H 0 1 N N N -14.593 11.820 24.723 -0.710 4.223 -1.587 H23 9PH 70 9PH H24 H24 H 0 1 N N N -12.869 11.023 26.101 -0.577 5.901 0.110 H24 9PH 71 9PH H25 H25 H 0 1 N N N -12.865 10.366 22.656 -0.717 2.438 0.892 H25 9PH 72 9PH H26 H26 H 0 1 N N N -11.976 11.995 21.013 1.065 0.603 0.418 H26 9PH 73 9PH H27 H27 H 0 1 N N N -11.461 14.467 22.736 3.504 2.410 0.082 H27 9PH 74 9PH H28 H28 H 0 1 N N N -13.407 14.502 21.436 2.658 1.438 -1.931 H28 9PH 75 9PH H29 H29 H 0 1 N N N -9.638 11.339 21.148 1.613 0.221 2.754 H29 9PH 76 9PH H30 H30 H 0 1 N N N -8.964 10.142 23.219 2.480 1.190 4.904 H30 9PH 77 9PH H31 H31 H 0 1 N N N -7.607 11.116 22.558 2.346 2.813 4.186 H31 9PH 78 9PH H32 H32 H 0 1 N N N -7.887 11.403 24.848 0.381 2.215 5.405 H32 9PH 79 9PH H33 H33 H 0 1 N N N -8.945 13.838 22.780 4.077 2.010 2.529 H33 9PH 80 9PH H34 H34 H 0 1 N N N -7.236 12.829 21.532 4.121 0.417 4.311 H34 9PH 81 9PH H35 H35 H 0 1 N N N -10.282 13.650 20.038 3.285 -0.501 0.981 H35 9PH 82 9PH H36 H36 H 0 1 N N N -11.111 16.018 19.428 4.818 -0.521 -1.121 H36 9PH 83 9PH H37 H37 H 0 1 N N N -6.987 14.253 16.130 3.392 -5.152 0.990 H37 9PH 84 9PH H38 H38 H 0 1 N N N -9.028 18.784 15.982 8.070 -4.178 -2.066 H38 9PH 85 9PH H39 H39 H 0 1 N N N -9.594 20.000 19.076 8.939 -0.863 -2.299 H39 9PH 86 9PH H40 H40 H 0 1 N N N -8.560 17.571 20.064 7.526 -0.619 0.287 H40 9PH 87 9PH H41 H41 H 0 1 N N N -10.352 17.840 21.544 6.970 1.473 -0.724 H41 9PH 88 # 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 9PH CBV CBT DOUB Y N 1 9PH CBV CBS SING Y N 2 9PH CBT CBR SING Y N 3 9PH O4 C4 SING N N 4 9PH CBS CBQ DOUB Y N 5 9PH C6 O6 SING N N 6 9PH C6 C5 SING N N 7 9PH CBR CBP DOUB Y N 8 9PH C4 C5 SING N N 9 9PH C4 C3 SING N N 10 9PH C5 O5 SING N N 11 9PH CBQ CBP SING Y N 12 9PH CBP CBN SING N N 13 9PH C3 O3 SING N N 14 9PH C3 C2 SING N N 15 9PH O5 C1 SING N N 16 9PH CBN OBO SING N N 17 9PH OBO CBM SING N N 18 9PH C1 C2 SING N N 19 9PH C1 O1 SING N N 20 9PH C2 O2 SING N N 21 9PH OBB CAL SING N N 22 9PH CBM CBI SING N N 23 9PH O1 CAF SING N N 24 9PH OAZ CAG SING N N 25 9PH CAF CAG SING N N 26 9PH CAF CAJ SING N N 27 9PH OAY CAJ SING N N 28 9PH CBI NBL SING Y N 29 9PH CBI CBH DOUB Y N 30 9PH NBL NBK DOUB Y N 31 9PH CBH NBJ SING Y N 32 9PH CAG CAH SING N N 33 9PH CAJ CAI SING N N 34 9PH NBK NBJ SING Y N 35 9PH CAH OBG SING N N 36 9PH CAH OBD SING N N 37 9PH NBJ CAM SING N N 38 9PH CAI OBD SING N N 39 9PH CAI CAQ SING N N 40 9PH CAL CAM SING N N 41 9PH CAL CAK SING N N 42 9PH CAM OBE SING N N 43 9PH OBG CAK SING N N 44 9PH CAK CAO SING N N 45 9PH CAQ OAT SING N N 46 9PH OBE CAN SING N N 47 9PH CAO CAN SING N N 48 9PH CAO OBA SING N N 49 9PH CAN CAR SING N N 50 9PH CAR OAU SING N N 51 9PH C4 H1 SING N N 52 9PH C5 H2 SING N N 53 9PH C6 H3 SING N N 54 9PH C6 H4 SING N N 55 9PH C3 H5 SING N N 56 9PH CBQ H6 SING N N 57 9PH CBS H7 SING N N 58 9PH CBV H8 SING N N 59 9PH CBT H9 SING N N 60 9PH CBR H10 SING N N 61 9PH CBN H11 SING N N 62 9PH CBN H12 SING N N 63 9PH CBM H13 SING N N 64 9PH CBM H14 SING N N 65 9PH CBH H15 SING N N 66 9PH CAM H16 SING N N 67 9PH CAL H17 SING N N 68 9PH OBB H18 SING N N 69 9PH CAN H19 SING N N 70 9PH CAR H20 SING N N 71 9PH CAR H21 SING N N 72 9PH OAU H22 SING N N 73 9PH CAO H23 SING N N 74 9PH OBA H24 SING N N 75 9PH CAK H25 SING N N 76 9PH CAH H26 SING N N 77 9PH CAG H27 SING N N 78 9PH OAZ H28 SING N N 79 9PH CAI H29 SING N N 80 9PH CAQ H30 SING N N 81 9PH CAQ H31 SING N N 82 9PH OAT H32 SING N N 83 9PH CAJ H33 SING N N 84 9PH OAY H34 SING N N 85 9PH CAF H35 SING N N 86 9PH C1 H36 SING N N 87 9PH O6 H37 SING N N 88 9PH O4 H38 SING N N 89 9PH O3 H39 SING N N 90 9PH C2 H40 SING N N 91 9PH O2 H41 SING N N 92 # 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 9PH InChI InChI 1.03 ;InChI=1S/C28H41N3O16/c32-7-14-17(35)20(38)21(39)27(44-14)47-25-19(37)16(9-34)45-28(23(25)41)46-24-18(36)15(8-33)43-26(22(24)40)31-6-13(29-30-31)11-42-10-12-4-2-1-3-5-12/h1-6,14-28,32-41H,7-11H2/t14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26-,27+,28+/m1/s1 ; 9PH InChIKey InChI 1.03 CUNJJKLJJLQYMH-ZJLPYKFYSA-N 9PH 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(COCc5ccccc5)nn4)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" 9PH 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(COCc5ccccc5)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O" 9PH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)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" 9PH SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)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 9PH "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-(phenylmethoxymethyl)-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 9PH "Create component" 2017-06-20 RCSB 9PH "Initial release" 2018-05-02 RCSB #