data_9PT # _chem_comp.id 9PT _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-(3-quinolin-1-ium-1-ylpropyl)-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 "C32 H45 N4 O15" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-06-21 _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 725.717 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9PT _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 5OA6 _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 9PT C4 C1 C 0 1 N N R 10.775 -10.697 -24.420 0.372 3.799 -1.526 C4 9PT 1 9PT C5 C2 C 0 1 N N R 10.134 -9.317 -24.546 -0.957 4.351 -1.003 C5 9PT 2 9PT C6 C3 C 0 1 N N N 9.458 -8.961 -25.862 -1.487 5.409 -1.972 C6 9PT 3 9PT C3 C4 C 0 1 N N S 11.251 -10.851 -22.979 0.866 2.698 -0.581 C3 9PT 4 9PT CBR C5 C 0 1 Y N N 4.857 -8.352 -16.146 -9.742 -0.277 1.445 CBR 9PT 5 9PT CBS C6 C 0 1 Y N N 4.903 -8.516 -14.766 -10.995 -0.135 0.852 CBS 9PT 6 9PT CBP C7 C 0 1 Y N N 3.872 -8.016 -13.987 -11.402 -1.026 -0.100 CBP 9PT 7 9PT CBT C8 C 0 1 Y N N 2.808 -7.350 -14.591 -10.526 -2.069 -0.452 CBT 9PT 8 9PT CBY C9 C 0 1 Y N N 1.795 -6.864 -13.759 -10.875 -3.022 -1.423 CBY 9PT 9 9PT CBX C10 C 0 1 Y N N 0.702 -6.193 -14.299 -10.000 -4.016 -1.736 CBX 9PT 10 9PT CBW C11 C 0 1 Y N N 0.625 -6.011 -15.676 -8.760 -4.102 -1.105 CBW 9PT 11 9PT CBV C12 C 0 1 Y N N 1.635 -6.498 -16.517 -8.389 -3.197 -0.159 CBV 9PT 12 9PT CBU C13 C 0 1 Y N N 2.752 -7.180 -15.995 -9.266 -2.155 0.191 CBU 9PT 13 9PT NBQ N1 N 1 1 Y N N 3.760 -7.672 -16.788 -8.926 -1.247 1.112 NBQ 9PT 14 9PT CBN C14 C 0 1 N N N 3.711 -7.492 -18.271 -7.621 -1.346 1.770 CBN 9PT 15 9PT CBO C15 C 0 1 N N N 4.876 -8.226 -18.926 -6.564 -0.648 0.912 CBO 9PT 16 9PT CAA C16 C 0 1 N N N 4.959 -7.791 -20.374 -5.200 -0.751 1.599 CAA 9PT 17 9PT CAB C17 C 0 1 Y N N 6.144 -8.601 -20.951 -4.159 -0.063 0.754 CAB 9PT 18 9PT CAC C18 C 0 1 Y N N 7.351 -8.164 -21.287 -3.321 0.924 1.146 CAC 9PT 19 9PT NAD N2 N 0 1 Y N N 6.105 -9.907 -21.191 -3.877 -0.313 -0.530 NAD 9PT 20 9PT NAE N3 N 0 1 Y N N 7.182 -10.252 -21.646 -2.931 0.471 -0.909 NAE 9PT 21 9PT NAF N4 N 0 1 Y N N 7.991 -9.255 -21.719 -2.567 1.231 0.065 NAF 9PT 22 9PT C1 C19 C 0 1 N N R 9.366 -9.353 -22.268 -1.517 2.251 0.012 C1 9PT 23 9PT C2 C20 C 0 1 N N R 10.075 -10.686 -22.012 -0.211 1.615 -0.471 C2 9PT 24 9PT O2 O1 O 0 1 N N N 10.538 -10.694 -20.674 0.209 0.618 0.464 O2 9PT 25 9PT O5 O2 O 0 1 N N N 9.044 -9.236 -23.640 -1.904 3.286 -0.894 O5 9PT 26 9PT O6 O3 O 0 1 N N N 9.580 -10.048 -26.769 -2.665 6.006 -1.428 O6 9PT 27 9PT O4 O4 O 0 1 N N N 11.903 -10.855 -25.311 1.339 4.850 -1.581 O4 9PT 28 9PT O3 O5 O 0 1 N N N 11.791 -12.167 -22.847 2.068 2.127 -1.101 O3 9PT 29 9PT CAR C21 C 0 1 N N S 12.996 -12.263 -22.096 2.958 1.634 -0.097 CAR 9PT 30 9PT CAS C22 C 0 1 N N R 13.317 -13.745 -21.883 4.146 0.936 -0.766 CAS 9PT 31 9PT OAT O6 O 0 1 N N N 12.279 -14.325 -21.097 3.680 -0.189 -1.514 OAT 9PT 32 9PT OAU O7 O 0 1 N N N 14.045 -11.670 -22.843 3.432 2.723 0.696 OAU 9PT 33 9PT CAV C23 C 0 1 N N R 15.303 -11.655 -22.139 4.314 2.336 1.752 CAV 9PT 34 9PT CAW C24 C 0 1 N N N 16.212 -10.845 -23.053 4.733 3.574 2.547 CAW 9PT 35 9PT OAX O8 O 0 1 N N N 16.674 -11.678 -24.129 3.589 4.132 3.197 OAX 9PT 36 9PT CAY C25 C 0 1 N N R 15.754 -13.107 -21.879 5.556 1.667 1.157 CAY 9PT 37 9PT OAZ O9 O 0 1 N N N 16.911 -13.104 -21.051 6.413 1.226 2.213 OAZ 9PT 38 9PT CBA C26 C 0 1 N N S 14.644 -13.862 -21.149 5.124 0.464 0.313 CBA 9PT 39 9PT OBB O10 O 0 1 N N N 15.024 -15.250 -21.059 6.271 -0.123 -0.305 OBB 9PT 40 9PT CBC C27 C 0 1 N N S 14.814 -15.814 -19.746 6.152 -1.528 -0.536 CBC 9PT 41 9PT OBD O11 O 0 1 N N N 15.607 -15.121 -18.764 6.070 -2.212 0.716 OBD 9PT 42 9PT CBE C28 C 0 1 N N R 15.349 -15.604 -17.418 5.922 -3.629 0.599 CBE 9PT 43 9PT CBF C29 C 0 1 N N N 16.086 -14.834 -16.331 5.817 -4.248 1.994 CBF 9PT 44 9PT OBG O12 O 0 1 N N N 17.410 -14.626 -16.844 4.620 -3.793 2.628 OBG 9PT 45 9PT CBH C30 C 0 1 N N S 15.763 -17.111 -17.339 7.137 -4.209 -0.128 CBH 9PT 46 9PT OBI O13 O 0 1 N N N 15.395 -17.657 -16.045 6.965 -5.618 -0.298 OBI 9PT 47 9PT CBJ C31 C 0 1 N N S 15.081 -17.933 -18.435 7.270 -3.541 -1.500 CBJ 9PT 48 9PT OBK O14 O 0 1 N N N 15.679 -19.246 -18.500 8.443 -4.025 -2.156 OBK 9PT 49 9PT CBL C32 C 0 1 N N R 15.259 -17.270 -19.795 7.377 -2.025 -1.308 CBL 9PT 50 9PT OBM O15 O 0 1 N N N 14.499 -17.991 -20.755 7.428 -1.385 -2.585 OBM 9PT 51 9PT H1 H1 H 0 1 N N N 10.016 -11.465 -24.631 0.227 3.385 -2.523 H1 9PT 52 9PT H2 H2 H 0 1 N N N 10.887 -8.550 -24.311 -0.803 4.801 -0.022 H2 9PT 53 9PT H3 H3 H 0 1 N N N 9.939 -8.070 -26.292 -0.727 6.176 -2.124 H3 9PT 54 9PT H4 H4 H 0 1 N N N 8.393 -8.752 -25.682 -1.725 4.939 -2.927 H4 9PT 55 9PT H5 H5 H 0 1 N N N 12.014 -10.090 -22.761 1.060 3.123 0.404 H5 9PT 56 9PT H6 H6 H 0 1 N N N 5.662 -8.743 -16.751 -9.433 0.435 2.197 H6 9PT 57 9PT H7 H7 H 0 1 N N N 5.735 -9.028 -14.306 -11.643 0.677 1.145 H7 9PT 58 9PT H8 H8 H 0 1 N N N 3.893 -8.142 -12.915 -12.370 -0.931 -0.570 H8 9PT 59 9PT H9 H9 H 0 1 N N N 1.861 -7.010 -12.691 -11.833 -2.966 -1.918 H9 9PT 60 9PT H10 H10 H 0 1 N N N -0.079 -5.817 -13.655 -10.270 -4.749 -2.482 H10 9PT 61 9PT H11 H11 H 0 1 N N N -0.220 -5.490 -16.101 -8.083 -4.901 -1.371 H11 9PT 62 9PT H12 H12 H 0 1 N N N 1.556 -6.348 -17.584 -7.425 -3.277 0.320 H12 9PT 63 9PT H13 H13 H 0 1 N N N 3.776 -6.420 -18.510 -7.670 -0.867 2.747 H13 9PT 64 9PT H14 H14 H 0 1 N N N 2.763 -7.897 -18.656 -7.354 -2.395 1.892 H14 9PT 65 9PT H15 H15 H 0 1 N N N 4.708 -9.312 -18.873 -6.515 -1.127 -0.066 H15 9PT 66 9PT H16 H16 H 0 1 N N N 5.813 -7.974 -18.408 -6.830 0.402 0.789 H16 9PT 67 9PT H17 H17 H 0 1 N N N 5.154 -6.711 -20.445 -5.249 -0.271 2.576 H17 9PT 68 9PT H18 H18 H 0 1 N N N 4.027 -8.031 -20.907 -4.934 -1.801 1.721 H18 9PT 69 9PT H19 H19 H 0 1 N N N 7.731 -7.155 -21.225 -3.265 1.377 2.125 H19 9PT 70 9PT H20 H20 H 0 1 N N N 9.989 -8.517 -21.918 -1.370 2.674 1.006 H20 9PT 71 9PT H21 H21 H 0 1 N N N 9.361 -11.506 -22.177 -0.368 1.156 -1.447 H21 9PT 72 9PT H22 H22 H 0 1 N N N 9.801 -10.591 -20.083 -0.426 -0.101 0.584 H22 9PT 73 9PT H23 H23 H 0 1 N N N 9.158 -9.825 -27.590 -3.057 6.688 -1.991 H23 9PT 74 9PT H24 H24 H 0 1 N N N 12.273 -11.723 -25.203 1.090 5.582 -2.162 H24 9PT 75 9PT H25 H25 H 0 1 N N N 12.886 -11.772 -21.118 2.431 0.923 0.539 H25 9PT 76 9PT H26 H26 H 0 1 N N N 13.393 -14.245 -22.860 4.649 1.635 -1.434 H26 9PT 77 9PT H27 H27 H 0 1 N N N 12.465 -15.246 -20.956 3.051 0.037 -2.213 H27 9PT 78 9PT H28 H28 H 0 1 N N N 15.198 -11.134 -21.176 3.805 1.634 2.412 H28 9PT 79 9PT H29 H29 H 0 1 N N N 17.074 -10.476 -22.479 5.474 3.292 3.295 H29 9PT 80 9PT H30 H30 H 0 1 N N N 15.653 -9.992 -23.464 5.163 4.312 1.870 H30 9PT 81 9PT H31 H31 H 0 1 N N N 17.241 -11.173 -24.700 3.781 4.922 3.720 H31 9PT 82 9PT H32 H32 H 0 1 N N N 15.960 -13.600 -22.840 6.089 2.380 0.528 H32 9PT 83 9PT H33 H33 H 0 1 N N N 17.189 -13.998 -20.891 6.722 1.937 2.791 H33 9PT 84 9PT H34 H34 H 0 1 N N N 14.531 -13.438 -20.140 4.635 -0.273 0.951 H34 9PT 85 9PT H35 H35 H 0 1 N N N 13.748 -15.770 -19.478 5.251 -1.726 -1.117 H35 9PT 86 9PT H36 H36 H 0 1 N N N 14.270 -15.542 -17.213 5.018 -3.854 0.032 H36 9PT 87 9PT H37 H37 H 0 1 N N N 15.592 -13.870 -16.139 5.793 -5.334 1.909 H37 9PT 88 9PT H38 H38 H 0 1 N N N 16.121 -15.420 -15.401 6.680 -3.949 2.590 H38 9PT 89 9PT H39 H39 H 0 1 N N N 17.925 -14.146 -16.206 4.488 -4.147 3.519 H39 9PT 90 9PT H40 H40 H 0 1 N N N 16.853 -17.177 -17.475 8.037 -4.021 0.459 H40 9PT 91 9PT H41 H41 H 0 1 N N N 15.814 -17.153 -15.357 7.699 -6.052 -0.752 H41 9PT 92 9PT H42 H42 H 0 1 N N N 14.007 -18.013 -18.209 6.393 -3.772 -2.104 H42 9PT 93 9PT H43 H43 H 0 1 N N N 15.581 -19.681 -17.661 8.590 -3.643 -3.032 H43 9PT 94 9PT H44 H44 H 0 1 N N N 16.326 -17.301 -20.062 8.281 -1.791 -0.746 H44 9PT 95 9PT H45 H45 H 0 1 N N N 14.788 -18.896 -20.774 7.491 -0.421 -2.540 H45 9PT 96 # 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 9PT O6 C6 SING N N 1 9PT C6 C5 SING N N 2 9PT O4 C4 SING N N 3 9PT C5 C4 SING N N 4 9PT C5 O5 SING N N 5 9PT C4 C3 SING N N 6 9PT OAX CAW SING N N 7 9PT O5 C1 SING N N 8 9PT CAW CAV SING N N 9 9PT C3 O3 SING N N 10 9PT C3 C2 SING N N 11 9PT O3 CAR SING N N 12 9PT OAU CAV SING N N 13 9PT OAU CAR SING N N 14 9PT C1 C2 SING N N 15 9PT C1 NAF SING N N 16 9PT CAV CAY SING N N 17 9PT CAR CAS SING N N 18 9PT C2 O2 SING N N 19 9PT CAS CBA SING N N 20 9PT CAS OAT SING N N 21 9PT CAY CBA SING N N 22 9PT CAY OAZ SING N N 23 9PT NAF NAE SING Y N 24 9PT NAF CAC SING Y N 25 9PT NAE NAD DOUB Y N 26 9PT CAC CAB DOUB Y N 27 9PT NAD CAB SING Y N 28 9PT CBA OBB SING N N 29 9PT OBB CBC SING N N 30 9PT CAB CAA SING N N 31 9PT OBM CBL SING N N 32 9PT CAA CBO SING N N 33 9PT CBL CBC SING N N 34 9PT CBL CBJ SING N N 35 9PT CBC OBD SING N N 36 9PT CBO CBN SING N N 37 9PT OBD CBE SING N N 38 9PT OBK CBJ SING N N 39 9PT CBJ CBH SING N N 40 9PT CBN NBQ SING N N 41 9PT CBE CBH SING N N 42 9PT CBE CBF SING N N 43 9PT CBH OBI SING N N 44 9PT OBG CBF SING N N 45 9PT NBQ CBR DOUB Y N 46 9PT NBQ CBU SING Y N 47 9PT CBV CBU DOUB Y N 48 9PT CBV CBW SING Y N 49 9PT CBR CBS SING Y N 50 9PT CBU CBT SING Y N 51 9PT CBW CBX DOUB Y N 52 9PT CBS CBP DOUB Y N 53 9PT CBT CBP SING Y N 54 9PT CBT CBY DOUB Y N 55 9PT CBX CBY SING Y N 56 9PT C4 H1 SING N N 57 9PT C5 H2 SING N N 58 9PT C6 H3 SING N N 59 9PT C6 H4 SING N N 60 9PT C3 H5 SING N N 61 9PT CBR H6 SING N N 62 9PT CBS H7 SING N N 63 9PT CBP H8 SING N N 64 9PT CBY H9 SING N N 65 9PT CBX H10 SING N N 66 9PT CBW H11 SING N N 67 9PT CBV H12 SING N N 68 9PT CBN H13 SING N N 69 9PT CBN H14 SING N N 70 9PT CBO H15 SING N N 71 9PT CBO H16 SING N N 72 9PT CAA H17 SING N N 73 9PT CAA H18 SING N N 74 9PT CAC H19 SING N N 75 9PT C1 H20 SING N N 76 9PT C2 H21 SING N N 77 9PT O2 H22 SING N N 78 9PT O6 H23 SING N N 79 9PT O4 H24 SING N N 80 9PT CAR H25 SING N N 81 9PT CAS H26 SING N N 82 9PT OAT H27 SING N N 83 9PT CAV H28 SING N N 84 9PT CAW H29 SING N N 85 9PT CAW H30 SING N N 86 9PT OAX H31 SING N N 87 9PT CAY H32 SING N N 88 9PT OAZ H33 SING N N 89 9PT CBA H34 SING N N 90 9PT CBC H35 SING N N 91 9PT CBE H36 SING N N 92 9PT CBF H37 SING N N 93 9PT CBF H38 SING N N 94 9PT OBG H39 SING N N 95 9PT CBH H40 SING N N 96 9PT OBI H41 SING N N 97 9PT CBJ H42 SING N N 98 9PT OBK H43 SING N N 99 9PT CBL H44 SING N N 100 9PT OBM H45 SING N N 101 # 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 9PT InChI InChI 1.03 ;InChI=1S/C32H45N4O15/c37-12-18-21(40)24(43)25(44)31(48-18)51-29-23(42)20(14-39)49-32(27(29)46)50-28-22(41)19(13-38)47-30(26(28)45)36-11-16(33-34-36)7-4-10-35-9-3-6-15-5-1-2-8-17(15)35/h1-3,5-6,8-9,11,18-32,37-46H,4,7,10,12-14H2/q+1/t18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28+,29+,30-,31+,32+/m1/s1 ; 9PT InChIKey InChI 1.03 ZDLMHTZQWQBSDO-DGUZUYFASA-N 9PT 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(CCC[n+]5cccc6ccccc56)nn4)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" 9PT 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(CCC[n+]5cccc6ccccc56)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O" 9PT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)ccc[n+]2CCCc3cn(nn3)[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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O" 9PT SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)ccc[n+]2CCCc3cn(nn3)C4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)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 9PT "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-(3-quinolin-1-ium-1-ylpropyl)-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 9PT "Create component" 2017-06-21 RCSB 9PT "Initial release" 2018-05-02 RCSB #