data_P8G # _chem_comp.id P8G _chem_comp.name "(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]oxane-3,4,5-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H40 N6 O16" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-06 _chem_comp.pdbx_modified_date 2020-04-24 _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 680.616 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P8G _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 6Q0Q _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 P8G C25 C1 C 0 1 N N N 32.641 -10.728 8.669 11.804 0.447 -0.950 C25 P8G 1 P8G C21 C2 C 0 1 N N R 31.526 -11.812 6.870 9.461 0.874 -0.674 C21 P8G 2 P8G C16 C3 C 0 1 Y N N 28.010 -13.291 2.987 3.747 -0.156 -1.560 C16 P8G 3 P8G C20 C4 C 0 1 N N R 30.155 -13.766 7.228 8.671 2.512 0.890 C20 P8G 4 P8G C15 C5 C 0 1 N N S 22.874 -13.762 -0.095 -1.344 -3.368 0.541 C15 P8G 5 P8G C17 C6 C 0 1 Y N N 27.029 -13.633 2.177 3.215 -0.662 -0.423 C17 P8G 6 P8G C14 C7 C 0 1 N N S 23.749 -12.583 -0.510 -1.285 -1.894 0.953 C14 P8G 7 P8G C19 C8 C 0 1 N N N 29.906 -15.022 8.069 8.969 3.124 2.260 C19 P8G 8 P8G C13 C9 C 0 1 N N R 25.064 -12.637 0.221 -0.292 -1.161 0.046 C13 P8G 9 P8G C9 C10 C 0 1 N N R 18.157 -6.703 -0.996 -10.050 1.585 -0.747 C9 P8G 10 P8G C11 C11 C 0 1 N N R 22.655 -13.687 1.421 0.063 -3.967 0.616 C11 P8G 11 P8G C8 C12 C 0 1 N N S 17.585 -7.687 -1.981 -9.937 0.298 0.075 C8 P8G 12 P8G C7 C13 C 0 1 N N R 18.333 -8.957 -1.773 -8.645 0.341 0.897 C7 P8G 13 P8G C5 C14 C 0 1 N N R 19.657 -6.539 -1.301 -8.807 1.730 -1.629 C5 P8G 14 P8G C6 C15 C 0 1 N N R 19.771 -8.723 -2.143 -7.455 0.534 -0.048 C6 P8G 15 P8G C4 C16 C 0 1 N N N 20.290 -5.552 -0.327 -8.885 3.043 -2.411 C4 P8G 16 P8G C1 C17 C 0 1 Y N N 21.703 -11.637 -2.289 -4.226 0.297 1.502 C1 P8G 17 P8G C3 C18 C 0 1 N N N 22.815 -12.617 -2.706 -2.839 -0.245 1.736 C3 P8G 18 P8G C2 C19 C 0 1 Y N N 21.565 -10.385 -2.679 -5.118 -0.133 0.579 C2 P8G 19 P8G O16 O1 O 0 1 N N N 32.713 -11.089 7.285 10.487 -0.102 -0.870 O16 P8G 20 P8G C22 C20 C 0 1 N N R 31.624 -12.138 5.376 8.091 0.193 -0.726 C22 P8G 21 P8G O14 O2 O 0 1 N N N 31.761 -10.916 4.622 7.893 -0.382 -2.020 O14 P8G 22 P8G O13 O3 O 0 1 N N N 31.347 -13.039 7.644 9.634 1.496 0.601 O13 P8G 23 P8G O12 O4 O 0 1 N N N 28.721 -15.677 7.601 10.229 3.798 2.217 O12 P8G 24 P8G C24 C21 C 0 1 N N S 30.238 -14.161 5.756 7.269 1.897 0.899 C24 P8G 25 P8G O15 O5 O 0 1 N N N 31.367 -15.025 5.532 7.185 0.917 1.936 O15 P8G 26 P8G C23 C22 C 0 1 N N S 30.371 -12.904 4.929 7.001 1.234 -0.455 C23 P8G 27 P8G O11 O6 O 0 1 N N N 30.451 -13.221 3.519 5.724 0.594 -0.430 O11 P8G 28 P8G C18 C23 C 0 1 N N N 29.342 -14.050 3.109 5.078 0.535 -1.704 C18 P8G 29 P8G N6 N1 N 0 1 Y N N 27.617 -12.215 3.659 2.861 -0.397 -2.533 N6 P8G 30 P8G N5 N2 N 0 1 Y N N 26.506 -11.921 3.278 1.845 -1.006 -2.030 N5 P8G 31 P8G N4 N3 N 0 1 Y N N 26.112 -12.699 2.402 2.016 -1.185 -0.767 N4 P8G 32 P8G C12 C24 C 0 1 N N R 24.812 -12.647 1.726 1.075 -1.845 0.141 C12 P8G 33 P8G O9 O7 O 0 1 N N N 25.855 -11.499 -0.143 -0.174 0.199 0.468 O9 P8G 34 P8G O8 O8 O 0 1 N N N 23.950 -13.754 2.117 0.943 -3.220 -0.226 O8 P8G 35 P8G C10 C25 C 0 1 N N N 21.496 -14.602 1.868 0.023 -5.424 0.149 C10 P8G 36 P8G O7 O9 O 0 1 N N N 21.129 -14.310 3.221 1.311 -6.017 0.329 O7 P8G 37 P8G O10 O10 O 0 1 N N N 23.516 -15.003 -0.442 -1.836 -3.472 -0.797 O10 P8G 38 P8G O6 O11 O 0 1 N N N 24.008 -12.574 -1.918 -2.581 -1.307 0.815 O6 P8G 39 P8G N3 N4 N 0 1 Y N N 20.693 -11.920 -1.475 -4.819 1.293 2.169 N3 P8G 40 P8G N2 N5 N 0 1 Y N N 20.003 -10.941 -1.381 -5.998 1.472 1.688 N2 P8G 41 P8G N1 N6 N 0 1 Y N N 20.428 -10.022 -2.088 -6.221 0.635 0.736 N1 P8G 42 P8G O2 O12 O 0 1 N N N 20.357 -7.804 -1.184 -7.639 1.734 -0.806 O2 P8G 43 P8G O1 O13 O 0 1 N N N 21.665 -5.392 -0.655 -7.784 3.124 -3.318 O1 P8G 44 P8G O5 O14 O 0 1 N N N 17.964 -7.190 0.312 -10.145 2.707 0.132 O5 P8G 45 P8G O4 O15 O 0 1 N N N 16.189 -7.962 -1.734 -11.059 0.191 0.954 O4 P8G 46 P8G O3 O16 O 0 1 N N N 17.774 -9.871 -2.717 -8.493 -0.885 1.614 O3 P8G 47 P8G H1 H1 H 0 1 N N N 33.553 -10.182 8.954 12.524 -0.358 -1.099 H1 P8G 48 P8G H2 H2 H 0 1 N N N 31.763 -10.087 8.835 11.857 1.142 -1.787 H2 P8G 49 P8G H3 H3 H 0 1 N N N 32.552 -11.638 9.281 12.034 0.974 -0.024 H3 P8G 50 P8G H4 H4 H 0 1 N N N 30.646 -11.168 7.018 9.523 1.628 -1.458 H4 P8G 51 P8G H5 H5 H 0 1 N N N 29.283 -13.106 7.348 8.722 3.288 0.126 H5 P8G 52 P8G H6 H6 H 0 1 N N N 21.901 -13.682 -0.601 -2.007 -3.909 1.216 H6 P8G 53 P8G H7 H7 H 0 1 N N N 26.982 -14.470 1.496 3.659 -0.650 0.562 H7 P8G 54 P8G H8 H8 H 0 1 N N N 23.231 -11.655 -0.227 -0.957 -1.818 1.990 H8 P8G 55 P8G H9 H9 H 0 1 N N N 30.764 -15.704 7.975 8.185 3.835 2.519 H9 P8G 56 P8G H10 H10 H 0 1 N N N 29.777 -14.738 9.124 9.005 2.334 3.010 H10 P8G 57 P8G H11 H11 H 0 1 N N N 25.589 -13.563 -0.055 -0.645 -1.195 -0.984 H11 P8G 58 P8G H12 H12 H 0 1 N N N 17.660 -5.730 -1.125 -10.939 1.538 -1.376 H12 P8G 59 P8G H13 H13 H 0 1 N N N 22.284 -12.666 1.598 0.421 -3.926 1.645 H13 P8G 60 P8G H14 H14 H 0 1 N N N 17.736 -7.321 -3.007 -9.914 -0.562 -0.595 H14 P8G 61 P8G H15 H15 H 0 1 N N N 18.240 -9.314 -0.737 -8.689 1.172 1.601 H15 P8G 62 P8G H16 H16 H 0 1 N N N 19.766 -6.147 -2.323 -8.757 0.894 -2.327 H16 P8G 63 P8G H17 H17 H 0 1 N N N 19.830 -8.307 -3.160 -7.387 -0.317 -0.725 H17 P8G 64 P8G H18 H18 H 0 1 N N N 19.778 -4.581 -0.401 -9.820 3.078 -2.970 H18 P8G 65 P8G H19 H19 H 0 1 N N N 20.198 -5.937 0.699 -8.845 3.882 -1.716 H19 P8G 66 P8G H20 H20 H 0 1 N N N 22.407 -13.637 -2.646 -2.108 0.550 1.587 H20 P8G 67 P8G H21 H21 H 0 1 N N N 23.090 -12.393 -3.747 -2.763 -0.622 2.756 H21 P8G 68 P8G H22 H22 H 0 1 N N N 22.211 -9.801 -3.317 -4.977 -0.928 -0.138 H22 P8G 69 P8G H23 H23 H 0 1 N N N 32.504 -12.778 5.213 8.044 -0.590 0.031 H23 P8G 70 P8G H24 H24 H 0 1 N N N 32.539 -10.452 4.908 8.552 -1.048 -2.259 H24 P8G 71 P8G H25 H25 H 0 1 N N N 28.563 -16.457 8.120 10.483 4.210 3.053 H25 P8G 72 P8G H26 H26 H 0 1 N N N 29.308 -14.677 5.475 6.530 2.678 1.075 H26 P8G 73 P8G H27 H27 H 0 1 N N N 31.273 -15.812 6.056 7.348 1.268 2.823 H27 P8G 74 P8G H28 H28 H 0 1 N N N 29.493 -12.268 5.113 7.016 1.990 -1.240 H28 P8G 75 P8G H29 H29 H 0 1 N N N 29.217 -14.853 3.850 5.703 -0.021 -2.403 H29 P8G 76 P8G H30 H30 H 0 1 N N N 29.581 -14.490 2.129 4.923 1.546 -2.079 H30 P8G 77 P8G H31 H31 H 0 1 N N N 24.316 -11.702 1.991 1.446 -1.776 1.163 H31 P8G 78 P8G H32 H32 H 0 1 N N N 26.686 -11.530 0.317 0.440 0.724 -0.063 H32 P8G 79 P8G H33 H33 H 0 1 N N N 20.628 -14.436 1.212 -0.715 -5.973 0.733 H33 P8G 80 P8G H34 H34 H 0 1 N N N 21.814 -15.653 1.796 -0.249 -5.459 -0.906 H34 P8G 81 P8G H35 H35 H 0 1 N N N 20.415 -14.878 3.486 1.359 -6.943 0.052 H35 P8G 82 P8G H36 H36 H 0 1 N N N 22.964 -15.730 -0.180 -1.895 -4.380 -1.125 H36 P8G 83 P8G H37 H37 H 0 1 N N N 22.066 -4.778 -0.051 -7.769 3.932 -3.848 H37 P8G 84 P8G H38 H38 H 0 1 N N N 18.324 -6.572 0.937 -10.910 2.680 0.723 H38 P8G 85 P8G H39 H39 H 0 1 N N N 15.682 -7.168 -1.859 -11.049 -0.599 1.511 H39 P8G 86 P8G H40 H40 H 0 1 N N N 16.863 -10.033 -2.501 -9.215 -1.074 2.228 H40 P8G 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 P8G O3 C7 SING N N 1 P8G C3 C1 SING N N 2 P8G C3 O6 SING N N 3 P8G C2 C1 DOUB Y N 4 P8G C2 N1 SING Y N 5 P8G C1 N3 SING Y N 6 P8G C6 N1 SING N N 7 P8G C6 C7 SING N N 8 P8G C6 O2 SING N N 9 P8G N1 N2 SING Y N 10 P8G C8 C7 SING N N 11 P8G C8 O4 SING N N 12 P8G C8 C9 SING N N 13 P8G O6 C14 SING N N 14 P8G N3 N2 DOUB Y N 15 P8G C5 O2 SING N N 16 P8G C5 C9 SING N N 17 P8G C5 C4 SING N N 18 P8G C9 O5 SING N N 19 P8G O1 C4 SING N N 20 P8G C14 C15 SING N N 21 P8G C14 C13 SING N N 22 P8G O10 C15 SING N N 23 P8G O9 C13 SING N N 24 P8G C15 C11 SING N N 25 P8G C13 C12 SING N N 26 P8G C11 C10 SING N N 27 P8G C11 O8 SING N N 28 P8G C12 O8 SING N N 29 P8G C12 N4 SING N N 30 P8G C10 O7 SING N N 31 P8G C17 N4 SING Y N 32 P8G C17 C16 DOUB Y N 33 P8G N4 N5 SING Y N 34 P8G C16 C18 SING N N 35 P8G C16 N6 SING Y N 36 P8G C18 O11 SING N N 37 P8G N5 N6 DOUB Y N 38 P8G O11 C23 SING N N 39 P8G O14 C22 SING N N 40 P8G C23 C22 SING N N 41 P8G C23 C24 SING N N 42 P8G C22 C21 SING N N 43 P8G O15 C24 SING N N 44 P8G C24 C20 SING N N 45 P8G C21 O16 SING N N 46 P8G C21 O13 SING N N 47 P8G C20 O13 SING N N 48 P8G C20 C19 SING N N 49 P8G O16 C25 SING N N 50 P8G O12 C19 SING N N 51 P8G C25 H1 SING N N 52 P8G C25 H2 SING N N 53 P8G C25 H3 SING N N 54 P8G C21 H4 SING N N 55 P8G C20 H5 SING N N 56 P8G C15 H6 SING N N 57 P8G C17 H7 SING N N 58 P8G C14 H8 SING N N 59 P8G C19 H9 SING N N 60 P8G C19 H10 SING N N 61 P8G C13 H11 SING N N 62 P8G C9 H12 SING N N 63 P8G C11 H13 SING N N 64 P8G C8 H14 SING N N 65 P8G C7 H15 SING N N 66 P8G C5 H16 SING N N 67 P8G C6 H17 SING N N 68 P8G C4 H18 SING N N 69 P8G C4 H19 SING N N 70 P8G C3 H20 SING N N 71 P8G C3 H21 SING N N 72 P8G C2 H22 SING N N 73 P8G C22 H23 SING N N 74 P8G O14 H24 SING N N 75 P8G O12 H25 SING N N 76 P8G C24 H26 SING N N 77 P8G O15 H27 SING N N 78 P8G C23 H28 SING N N 79 P8G C18 H29 SING N N 80 P8G C18 H30 SING N N 81 P8G C12 H31 SING N N 82 P8G O9 H32 SING N N 83 P8G C10 H33 SING N N 84 P8G C10 H34 SING N N 85 P8G O7 H35 SING N N 86 P8G O10 H36 SING N N 87 P8G O1 H37 SING N N 88 P8G O5 H38 SING N N 89 P8G O4 H39 SING N N 90 P8G O3 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 P8G InChI InChI 1.03 "InChI=1S/C25H40N6O16/c1-42-25-20(41)22(16(37)13(6-34)47-25)44-8-10-3-31(29-27-10)24-19(40)21(15(36)12(5-33)46-24)43-7-9-2-30(28-26-9)23-18(39)17(38)14(35)11(4-32)45-23/h2-3,11-25,32-41H,4-8H2,1H3/t11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21+,22+,23-,24-,25-/m1/s1" P8G InChIKey InChI 1.03 ZQXDLGAORGHMLS-LZGLEUEQSA-N P8G SMILES_CANONICAL CACTVS 3.385 "CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cn(nn2)[C@@H]3O[C@H](CO)[C@H](O)[C@H](OCc4cn(nn4)[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]3O)[C@H]1O" P8G SMILES CACTVS 3.385 "CO[CH]1O[CH](CO)[CH](O)[CH](OCc2cn(nn2)[CH]3O[CH](CO)[CH](O)[CH](OCc4cn(nn4)[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[CH]3O)[CH]1O" P8G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OCc2cn(nn2)[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OCc4cn(nn4)[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O" P8G SMILES "OpenEye OEToolkits" 2.0.7 "COC1C(C(C(C(O1)CO)O)OCc2cn(nn2)C3C(C(C(C(O3)CO)O)OCc4cn(nn4)C5C(C(C(C(O5)CO)O)O)O)O)O" # _pdbx_chem_comp_identifier.comp_id P8G _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]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 P8G "Create component" 2019-08-06 RCSB P8G "Initial release" 2020-04-29 RCSB ##