data_9PW # _chem_comp.id 9PW _chem_comp.name ;[4-[[1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxymethyl]phenyl]-oxidanyl-oxidanylidene-azanium ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H41 N4 O18" _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 721.641 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9PW _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 5OA2 _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 9PW C4 C1 C 0 1 N N R 90.330 16.819 77.110 -4.036 0.296 -2.710 C4 9PW 1 9PW C5 C2 C 0 1 N N R 91.755 16.710 77.718 -2.547 0.561 -2.945 C5 9PW 2 9PW C6 C3 C 0 1 N N N 92.583 17.973 77.434 -2.311 0.873 -4.424 C6 9PW 3 9PW C3 C4 C 0 1 N N S 89.456 15.628 77.537 -4.274 0.043 -1.218 C3 9PW 4 9PW CBQ C5 C 0 1 Y N N 95.909 4.496 82.628 8.504 -1.336 0.671 CBQ 9PW 5 9PW CBP C6 C 0 1 Y N N 95.383 3.226 82.418 9.085 -1.722 -0.516 CBP 9PW 6 9PW CBU C7 C 0 1 Y N N 94.324 2.767 83.196 8.620 -2.870 -1.179 CBU 9PW 7 9PW NBV N1 N 1 1 N N N 93.836 1.544 82.967 9.181 -3.256 -2.339 NBV 9PW 8 9PW OBX O1 O 0 1 N N N 93.089 1.320 81.745 8.774 -4.252 -2.910 OBX 9PW 9 9PW OBW O2 O 0 1 N N N 94.079 0.463 83.961 10.095 -2.609 -2.818 OBW 9PW 10 9PW CBT C8 C 0 1 Y N N 93.786 3.590 84.193 7.565 -3.613 -0.622 CBT 9PW 11 9PW CBS C9 C 0 1 Y N N 94.315 4.869 84.408 6.999 -3.209 0.567 CBS 9PW 12 9PW CBR C10 C 0 1 Y N N 95.376 5.333 83.615 7.465 -2.075 1.212 CBR 9PW 13 9PW CBN C11 C 0 1 N N N 95.947 6.573 83.787 6.841 -1.647 2.516 CBN 9PW 14 9PW OBO O3 O 0 1 N N N 94.938 7.572 84.083 5.756 -0.756 2.254 OBO 9PW 15 9PW CBM C12 C 0 1 N N N 95.586 8.768 84.500 5.092 -0.287 3.430 CBM 9PW 16 9PW CBL C13 C 0 1 Y N N 94.712 9.956 84.090 3.971 0.640 3.038 CBL 9PW 17 9PW CBH C14 C 0 1 Y N N 95.081 10.981 83.333 3.614 0.994 1.781 CBH 9PW 18 9PW NBK N2 N 0 1 Y N N 93.456 10.144 84.464 3.129 1.272 3.864 NBK 9PW 19 9PW NBJ N3 N 0 1 Y N N 93.079 11.226 83.948 2.309 1.974 3.165 NBJ 9PW 20 9PW NBI N4 N 0 1 Y N N 94.006 11.760 83.254 2.560 1.833 1.911 NBI 9PW 21 9PW CAG C15 C 0 1 N N R 93.883 13.076 82.545 1.834 2.474 0.812 CAG 9PW 22 9PW CAK C16 C 0 1 N N R 92.549 13.294 81.817 0.342 2.149 0.927 CAK 9PW 23 9PW OBA O4 O 0 1 N N N 92.531 12.496 80.632 0.150 0.738 0.802 OBA 9PW 24 9PW OAY O5 O 0 1 N N N 94.036 14.051 83.614 2.018 3.889 0.881 OAY 9PW 25 9PW CAI C17 C 0 1 N N R 94.018 15.401 83.141 1.369 4.614 -0.165 CAI 9PW 26 9PW CAJ C18 C 0 1 N N N 94.432 16.356 84.264 1.657 6.108 -0.006 CAJ 9PW 27 9PW OBB O6 O 0 1 N N N 93.561 16.194 85.371 3.054 6.346 -0.192 OBB 9PW 28 9PW CAH C19 C 0 1 N N R 92.616 15.685 82.609 -0.141 4.375 -0.090 CAH 9PW 29 9PW OAZ O7 O 0 1 N N N 92.487 17.057 82.191 -0.787 5.053 -1.169 OAZ 9PW 30 9PW CAL C20 C 0 1 N N S 92.386 14.772 81.419 -0.418 2.872 -0.189 CAL 9PW 31 9PW O1 O8 O 0 1 N N N 91.052 15.007 80.923 -1.819 2.633 -0.046 O1 9PW 32 9PW C1 C21 C 0 1 N N S 91.004 15.280 79.501 -2.286 1.476 -0.743 C1 9PW 33 9PW C2 C22 C 0 1 N N R 89.544 15.381 79.060 -3.765 1.248 -0.421 C2 9PW 34 9PW O2 O9 O 0 1 N N N 88.895 14.150 79.374 -3.915 0.993 0.978 O2 9PW 35 9PW O5 O10 O 0 1 N N N 91.684 16.508 79.164 -2.132 1.674 -2.150 O5 9PW 36 9PW O6 O11 O 0 1 N N N 91.882 19.128 77.893 -0.909 1.006 -4.664 O6 9PW 37 9PW O4 O12 O 0 1 N N N 90.435 16.860 75.676 -4.441 -0.852 -3.459 O4 9PW 38 9PW O3 O13 O 0 1 N N N 88.064 15.885 77.173 -5.672 -0.133 -0.979 O3 9PW 39 9PW CAM C23 C 0 1 N N S 87.450 14.738 76.539 -5.969 -0.995 0.121 CAM 9PW 40 9PW OBD O14 O 0 1 N N N 88.066 14.476 75.263 -5.520 -2.319 -0.176 OBD 9PW 41 9PW CAO C24 C 0 1 N N R 87.618 13.241 74.711 -5.747 -3.261 0.874 CAO 9PW 42 9PW CAP C25 C 0 1 N N N 88.482 12.968 73.468 -5.204 -4.629 0.458 CAP 9PW 43 9PW OBG O15 O 0 1 N N N 88.671 14.189 72.730 -3.783 -4.555 0.317 OBG 9PW 44 9PW CAN C26 C 0 1 N N S 86.142 13.416 74.364 -7.250 -3.369 1.145 CAN 9PW 45 9PW OBE O16 O 0 1 N N N 85.599 12.216 73.755 -7.476 -4.267 2.233 OBE 9PW 46 9PW CAR C27 C 0 1 N N S 85.351 13.753 75.615 -7.798 -1.984 1.502 CAR 9PW 47 9PW OBC O17 O 0 1 N N N 84.020 14.095 75.223 -9.213 -2.062 1.684 OBC 9PW 48 9PW CAQ C28 C 0 1 N N R 85.956 14.967 76.325 -7.481 -1.012 0.361 CAQ 9PW 49 9PW OBF O18 O 0 1 N N N 85.332 15.162 77.578 -7.924 0.300 0.715 OBF 9PW 50 9PW H1 H1 H 0 1 N N N 89.865 17.745 77.479 -4.615 1.162 -3.030 H1 9PW 51 9PW H2 H2 H 0 1 N N N 92.262 15.851 77.254 -1.972 -0.321 -2.663 H2 9PW 52 9PW H3 H3 H 0 1 N N N 93.548 17.901 77.956 -2.709 0.063 -5.034 H3 9PW 53 9PW H4 H4 H 0 1 N N N 92.757 18.059 76.351 -2.814 1.805 -4.683 H4 9PW 54 9PW H5 H5 H 0 1 N N N 89.813 14.727 77.016 -3.734 -0.852 -0.910 H5 9PW 55 9PW H6 H6 H 0 1 N N N 96.736 4.839 82.024 8.863 -0.456 1.185 H6 9PW 56 9PW H7 H7 H 0 1 N N N 95.798 2.593 81.648 9.895 -1.143 -0.936 H7 9PW 57 9PW H8 H8 H 0 1 N N N 92.962 3.238 84.797 7.200 -4.497 -1.123 H8 9PW 58 9PW H9 H9 H 0 1 N N N 93.906 5.499 85.184 6.188 -3.778 0.997 H9 9PW 59 9PW H10 H10 H 0 1 N N N 96.663 6.527 84.621 6.472 -2.524 3.047 H10 9PW 60 9PW H11 H11 H 0 1 N N N 96.475 6.857 82.865 7.589 -1.140 3.127 H11 9PW 61 9PW H12 H12 H 0 1 N N N 95.714 8.760 85.592 4.686 -1.136 3.980 H12 9PW 62 9PW H13 H13 H 0 1 N N N 96.571 8.846 84.016 5.803 0.247 4.060 H13 9PW 63 9PW H14 H14 H 0 1 N N N 96.047 11.147 82.879 4.077 0.672 0.861 H14 9PW 64 9PW H15 H15 H 0 1 N N N 94.705 13.179 81.821 2.214 2.104 -0.140 H15 9PW 65 9PW H16 H16 H 0 1 N N N 91.724 13.010 82.486 -0.029 2.482 1.896 H16 9PW 66 9PW H17 H17 H 0 1 N N N 92.631 11.580 80.865 0.608 0.217 1.475 H17 9PW 67 9PW H18 H18 H 0 1 N N N 94.732 15.512 82.312 1.743 4.273 -1.130 H18 9PW 68 9PW H19 H19 H 0 1 N N N 95.463 16.132 84.574 1.092 6.669 -0.750 H19 9PW 69 9PW H20 H20 H 0 1 N N N 94.375 17.393 83.902 1.363 6.431 0.993 H20 9PW 70 9PW H21 H21 H 0 1 N N N 93.819 16.787 86.067 3.310 7.275 -0.105 H21 9PW 71 9PW H22 H22 H 0 1 N N N 91.879 15.453 83.392 -0.523 4.753 0.859 H22 9PW 72 9PW H23 H23 H 0 1 N N N 92.631 17.630 82.935 -0.650 6.010 -1.170 H23 9PW 73 9PW H24 H24 H 0 1 N N N 93.124 15.010 80.639 -0.081 2.502 -1.158 H24 9PW 74 9PW H25 H25 H 0 1 N N N 91.470 14.446 78.956 -1.708 0.606 -0.433 H25 9PW 75 9PW H26 H26 H 0 1 N N N 89.064 16.218 79.587 -4.339 2.134 -0.693 H26 9PW 76 9PW H27 H27 H 0 1 N N N 88.947 13.994 80.310 -3.612 1.716 1.544 H27 9PW 77 9PW H28 H28 H 0 1 N N N 92.399 19.905 77.714 -0.684 1.205 -5.584 H28 9PW 78 9PW H29 H29 H 0 1 N N N 90.976 17.597 75.419 -4.318 -0.762 -4.414 H29 9PW 79 9PW H30 H30 H 0 1 N N N 87.572 13.858 77.188 -5.463 -0.631 1.015 H30 9PW 80 9PW H31 H31 H 0 1 N N N 87.736 12.417 75.430 -5.238 -2.927 1.778 H31 9PW 81 9PW H32 H32 H 0 1 N N N 87.978 12.228 72.828 -5.455 -5.367 1.220 H32 9PW 82 9PW H33 H33 H 0 1 N N N 89.460 12.576 73.782 -5.648 -4.923 -0.493 H33 9PW 83 9PW H34 H34 H 0 1 N N N 89.205 14.017 71.963 -3.370 -5.388 0.055 H34 9PW 84 9PW H35 H35 H 0 1 N N N 86.050 14.255 73.658 -7.755 -3.741 0.253 H35 9PW 85 9PW H36 H36 H 0 1 N N N 84.681 12.352 73.550 -8.409 -4.384 2.460 H36 9PW 86 9PW H37 H37 H 0 1 N N N 85.351 12.890 76.297 -7.329 -1.632 2.421 H37 9PW 87 9PW H38 H38 H 0 1 N N N 83.508 14.310 75.994 -9.627 -1.218 1.913 H38 9PW 88 9PW H39 H39 H 0 1 N N N 85.821 15.853 75.688 -7.990 -1.337 -0.546 H39 9PW 89 9PW H40 H40 H 0 1 N N N 85.715 15.917 78.009 -7.754 0.969 0.037 H40 9PW 90 9PW H41 H41 H 0 1 N N N 92.807 0.414 81.708 9.208 -4.489 -3.741 H41 9PW 91 # 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 9PW OBG CAP SING N N 1 9PW CAP CAO SING N N 2 9PW OBE CAN SING N N 3 9PW CAN CAO SING N N 4 9PW CAN CAR SING N N 5 9PW CAO OBD SING N N 6 9PW OBC CAR SING N N 7 9PW OBD CAM SING N N 8 9PW CAR CAQ SING N N 9 9PW O4 C4 SING N N 10 9PW CAQ CAM SING N N 11 9PW CAQ OBF SING N N 12 9PW CAM O3 SING N N 13 9PW C4 C3 SING N N 14 9PW C4 C5 SING N N 15 9PW O3 C3 SING N N 16 9PW C6 C5 SING N N 17 9PW C6 O6 SING N N 18 9PW C3 C2 SING N N 19 9PW C5 O5 SING N N 20 9PW C2 O2 SING N N 21 9PW C2 C1 SING N N 22 9PW O5 C1 SING N N 23 9PW C1 O1 SING N N 24 9PW OBA CAK SING N N 25 9PW O1 CAL SING N N 26 9PW CAL CAK SING N N 27 9PW CAL CAH SING N N 28 9PW OBX NBV SING N N 29 9PW CAK CAG SING N N 30 9PW OAZ CAH SING N N 31 9PW CBP CBQ DOUB Y N 32 9PW CBP CBU SING Y N 33 9PW CAG NBI SING N N 34 9PW CAG OAY SING N N 35 9PW CAH CAI SING N N 36 9PW CBQ CBR SING Y N 37 9PW NBV CBU SING N N 38 9PW NBV OBW DOUB N N 39 9PW CAI OAY SING N N 40 9PW CAI CAJ SING N N 41 9PW CBU CBT DOUB Y N 42 9PW NBI CBH SING Y N 43 9PW NBI NBJ SING Y N 44 9PW CBH CBL DOUB Y N 45 9PW CBR CBN SING N N 46 9PW CBR CBS DOUB Y N 47 9PW CBN OBO SING N N 48 9PW NBJ NBK DOUB Y N 49 9PW OBO CBM SING N N 50 9PW CBL NBK SING Y N 51 9PW CBL CBM SING N N 52 9PW CBT CBS SING Y N 53 9PW CAJ OBB SING N N 54 9PW C4 H1 SING N N 55 9PW C5 H2 SING N N 56 9PW C6 H3 SING N N 57 9PW C6 H4 SING N N 58 9PW C3 H5 SING N N 59 9PW CBQ H6 SING N N 60 9PW CBP H7 SING N N 61 9PW CBT H8 SING N N 62 9PW CBS H9 SING N N 63 9PW CBN H10 SING N N 64 9PW CBN H11 SING N N 65 9PW CBM H12 SING N N 66 9PW CBM H13 SING N N 67 9PW CBH H14 SING N N 68 9PW CAG H15 SING N N 69 9PW CAK H16 SING N N 70 9PW OBA H17 SING N N 71 9PW CAI H18 SING N N 72 9PW CAJ H19 SING N N 73 9PW CAJ H20 SING N N 74 9PW OBB H21 SING N N 75 9PW CAH H22 SING N N 76 9PW OAZ H23 SING N N 77 9PW CAL H24 SING N N 78 9PW C1 H25 SING N N 79 9PW C2 H26 SING N N 80 9PW O2 H27 SING N N 81 9PW O6 H28 SING N N 82 9PW O4 H29 SING N N 83 9PW CAM H30 SING N N 84 9PW CAO H31 SING N N 85 9PW CAP H32 SING N N 86 9PW CAP H33 SING N N 87 9PW OBG H34 SING N N 88 9PW CAN H35 SING N N 89 9PW OBE H36 SING N N 90 9PW CAR H37 SING N N 91 9PW OBC H38 SING N N 92 9PW CAQ H39 SING N N 93 9PW OBF H40 SING N N 94 9PW OBX H41 SING N N 95 # 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 9PW InChI InChI 1.03 ;InChI=1S/C28H41N4O18/c33-6-14-17(36)20(39)21(40)27(47-14)50-25-19(38)16(8-35)48-28(23(25)42)49-24-18(37)15(7-34)46-26(22(24)41)31-5-12(29-30-31)10-45-9-11-1-3-13(4-2-11)32(43)44/h1-5,14-28,33-42H,6-10H2,(H,43,44)/q+1/t14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26-,27+,28+/m1/s1 ; 9PW InChIKey InChI 1.03 ZVBWPZDXYFMQRY-ZJLPYKFYSA-N 9PW 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(COCc5ccc(cc5)[N+](O)=O)nn4)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" 9PW 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(COCc5ccc(cc5)[N+](O)=O)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O" 9PW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1COCc2cn(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)[N+](=O)O" 9PW SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1COCc2cn(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)[N+](=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 9PW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;[4-[[1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxymethyl]phenyl]-oxidanyl-oxidanylidene-azanium ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9PW "Create component" 2017-06-21 RCSB 9PW "Initial release" 2018-05-02 RCSB #