data_HZ7 # _chem_comp.id HZ7 _chem_comp.name "(1R,2S,3S,4R,5S,6R)-5-{[(R)-[(2R)-2,3-bis{[(1S)-1-hydroxyoctyl]oxy}propoxy](hydroxy)phosphoryl]oxy}-2,4,6-trihydroxycyclohexane-1,3-diyl bis[dihydrogen (phosphate)]" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H53 O19 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-30 _chem_comp.pdbx_modified_date 2018-11-23 _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 750.598 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HZ7 _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 6E7P _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 HZ7 C2 C1 C 0 1 N N N 202.495 161.162 178.952 -6.320 -0.558 -0.553 C2 HZ7 1 HZ7 C3 C2 C 0 1 N N S 203.962 161.457 179.251 -5.925 0.883 -0.886 C3 HZ7 2 HZ7 C4 C3 C 0 1 N N R 204.294 161.251 180.724 -4.413 0.959 -1.104 C4 HZ7 3 HZ7 C5 C4 C 0 1 N N N 203.750 159.974 181.377 -3.691 0.513 0.168 C5 HZ7 4 HZ7 C6 C5 C 0 1 N N R 202.800 159.127 180.517 -4.086 -0.927 0.501 C6 HZ7 5 HZ7 C1 C6 C 0 1 N N R 201.841 159.999 179.703 -5.598 -1.003 0.720 C1 HZ7 6 HZ7 C10 C7 C 0 1 N N S 210.557 159.478 183.022 3.514 -0.681 -0.393 C10 HZ7 7 HZ7 C11 C8 C 0 1 N N N 210.890 160.630 182.079 3.724 -2.152 -0.030 C11 HZ7 8 HZ7 C12 C9 C 0 1 N N S 207.757 160.911 186.774 6.188 2.399 0.954 C12 HZ7 9 HZ7 C13 C10 C 0 1 N N N 208.805 160.029 187.448 7.427 1.867 0.231 C13 HZ7 10 HZ7 C14 C11 C 0 1 N N N 212.302 161.161 182.296 4.606 -2.818 -1.089 C14 HZ7 11 HZ7 C15 C12 C 0 1 N N N 212.510 162.454 181.521 4.816 -4.289 -0.726 C15 HZ7 12 HZ7 C16 C13 C 0 1 N N N 212.750 162.189 180.043 5.698 -4.954 -1.784 C16 HZ7 13 HZ7 C17 C14 C 0 1 N N N 214.205 161.818 179.799 5.908 -6.426 -1.421 C17 HZ7 14 HZ7 C18 C15 C 0 1 N N N 214.542 161.908 178.317 6.790 -7.091 -2.480 C18 HZ7 15 HZ7 C19 C16 C 0 1 N N N 214.354 163.315 177.798 7.000 -8.562 -2.117 C19 HZ7 16 HZ7 C20 C17 C 0 1 N N N 209.591 160.832 188.476 8.685 2.450 0.878 C20 HZ7 17 HZ7 C21 C18 C 0 1 N N N 210.871 160.111 188.877 9.924 1.918 0.156 C21 HZ7 18 HZ7 C22 C19 C 0 1 N N N 211.742 159.823 187.663 11.182 2.502 0.803 C22 HZ7 19 HZ7 C23 C20 C 0 1 N N N 213.215 159.960 188.021 12.421 1.969 0.080 C23 HZ7 20 HZ7 C24 C21 C 0 1 N N N 214.086 159.883 186.775 13.678 2.553 0.727 C24 HZ7 21 HZ7 C25 C22 C 0 1 N N N 213.727 160.976 185.793 14.917 2.021 0.004 C25 HZ7 22 HZ7 C7 C23 C 0 1 N N N 207.282 160.729 182.862 1.330 1.839 1.116 C7 HZ7 23 HZ7 C8 C24 C 0 1 N N R 208.372 160.093 183.717 2.635 1.378 0.466 C8 HZ7 24 HZ7 C9 C25 C 0 1 N N N 207.732 159.345 184.881 3.814 2.109 1.111 C9 HZ7 25 HZ7 O1 O1 O 0 1 N N N 203.520 158.224 179.670 -3.717 -1.784 -0.581 O1 HZ7 26 HZ7 O10 O2 O 0 1 N N N 198.983 158.652 177.531 -6.835 -4.366 2.476 O10 HZ7 27 HZ7 O11 O3 O 0 1 N N N 199.280 160.928 178.459 -8.145 -2.087 2.479 O11 HZ7 28 HZ7 O12 O4 O 0 1 N N N 200.574 160.180 176.476 -5.870 -2.296 3.552 O12 HZ7 29 HZ7 O13 O5 O 0 1 N N N 206.022 162.846 177.916 -6.795 3.908 -1.809 O13 HZ7 30 HZ7 O14 O6 O 0 1 N N N 206.307 160.962 176.361 -8.666 2.370 -1.097 O14 HZ7 31 HZ7 O15 O7 O 0 1 N N N 207.350 160.905 178.617 -8.282 2.651 -3.576 O15 HZ7 32 HZ7 O16 O8 O 0 1 N N N 207.016 160.237 185.741 5.021 1.766 0.427 O16 HZ7 33 HZ7 O17 O9 O 0 1 N N N 209.159 159.185 182.949 2.789 -0.031 0.653 O17 HZ7 34 HZ7 O18 O10 O 0 1 N N N 210.936 159.823 184.361 2.773 -0.592 -1.612 O18 HZ7 35 HZ7 O19 O11 O 0 1 N N N 208.387 162.103 186.287 6.093 3.811 0.760 O19 HZ7 36 HZ7 O2 O12 O 0 1 N N N 201.135 159.179 178.772 -5.967 -2.349 1.030 O2 HZ7 37 HZ7 O3 O13 O 0 1 N N N 204.794 159.175 181.957 -2.278 0.585 -0.036 O3 HZ7 38 HZ7 O4 O14 O 0 1 N N N 204.811 160.692 178.398 -6.600 1.299 -2.075 O4 HZ7 39 HZ7 O5 O15 O 0 1 N N N 201.733 162.334 179.248 -7.733 -0.629 -0.349 O5 HZ7 40 HZ7 O6 O16 O 0 1 N N N 203.745 162.357 181.441 -4.044 2.304 -1.415 O6 HZ7 41 HZ7 O7 O17 O 0 1 N N N 206.102 158.597 179.853 -1.493 1.184 2.287 O7 HZ7 42 HZ7 O8 O18 O 0 1 N N N 207.233 160.126 181.573 0.222 1.245 0.436 O8 HZ7 43 HZ7 O9 O19 O 0 1 N N N 206.850 157.677 181.992 -1.672 3.060 0.608 O9 HZ7 44 HZ7 P1 P1 P 0 1 N N N 206.247 158.883 181.323 -1.309 1.511 0.855 P1 HZ7 45 HZ7 P2 P2 P 0 1 N N N 199.983 159.750 177.793 -6.687 -2.764 2.409 P2 HZ7 46 HZ7 P3 P3 P 0 1 N N N 206.156 161.351 177.810 -7.609 2.553 -2.117 P3 HZ7 47 HZ7 H1 H1 H 0 1 N N N 202.412 160.949 177.876 -6.039 -1.211 -1.379 H1 HZ7 48 HZ7 H2 H2 H 0 1 N N N 204.126 162.522 179.031 -6.207 1.537 -0.060 H2 HZ7 49 HZ7 H3 H3 H 0 1 N N N 205.389 161.250 180.833 -4.132 0.305 -1.930 H3 HZ7 50 HZ7 H4 H4 H 0 1 N N N 203.134 160.325 182.218 -3.972 1.167 0.994 H4 HZ7 51 HZ7 H5 H5 H 0 1 N N N 202.185 158.533 181.209 -3.571 -1.245 1.408 H5 HZ7 52 HZ7 H6 H6 H 0 1 N N N 201.116 160.432 180.408 -5.879 -0.350 1.545 H6 HZ7 53 HZ7 H7 H7 H 0 1 N N N 211.130 158.597 182.699 4.482 -0.196 -0.520 H7 HZ7 54 HZ7 H8 H8 H 0 1 N N N 210.174 161.447 182.251 4.210 -2.220 0.943 H8 HZ7 55 HZ7 H9 H9 H 0 1 N N N 210.800 160.276 181.041 2.759 -2.658 0.009 H9 HZ7 56 HZ7 H10 H10 H 0 1 N N N 207.044 161.206 187.558 6.268 2.184 2.020 H10 HZ7 57 HZ7 H11 H11 H 0 1 N N N 208.303 159.189 187.951 7.452 0.780 0.305 H11 HZ7 58 HZ7 H12 H12 H 0 1 N N N 209.496 159.640 186.686 7.389 2.159 -0.818 H12 HZ7 59 HZ7 H13 H13 H 0 1 N N N 213.028 160.411 181.950 4.120 -2.749 -2.062 H13 HZ7 60 HZ7 H14 H14 H 0 1 N N N 212.456 161.353 183.368 5.570 -2.312 -1.128 H14 HZ7 61 HZ7 H15 H15 H 0 1 N N N 213.382 162.982 181.935 5.302 -4.357 0.247 H15 HZ7 62 HZ7 H16 H16 H 0 1 N N N 211.614 163.083 181.630 3.851 -4.795 -0.686 H16 HZ7 63 HZ7 H17 H17 H 0 1 N N N 212.506 163.095 179.468 5.212 -4.886 -2.758 H17 HZ7 64 HZ7 H18 H18 H 0 1 N N N 212.105 161.361 179.714 6.662 -4.448 -1.824 H18 HZ7 65 HZ7 H19 H19 H 0 1 N N N 214.379 160.789 180.147 6.394 -6.494 -0.448 H19 HZ7 66 HZ7 H20 H20 H 0 1 N N N 214.853 162.509 180.359 4.944 -6.932 -1.382 H20 HZ7 67 HZ7 H21 H21 H 0 1 N N N 213.883 161.228 177.757 6.304 -7.023 -3.453 H21 HZ7 68 HZ7 H22 H22 H 0 1 N N N 215.590 161.608 178.168 7.755 -6.585 -2.520 H22 HZ7 69 HZ7 H23 H23 H 0 1 N N N 214.605 163.348 176.727 7.628 -9.037 -2.871 H23 HZ7 70 HZ7 H24 H24 H 0 1 N N N 213.307 163.621 177.939 7.486 -8.631 -1.144 H24 HZ7 71 HZ7 H25 H25 H 0 1 N N N 215.014 164.001 178.350 6.036 -9.068 -2.077 H25 HZ7 72 HZ7 H26 H26 H 0 1 N N N 209.850 161.810 188.045 8.660 3.537 0.805 H26 HZ7 73 HZ7 H27 H27 H 0 1 N N N 208.967 160.979 189.370 8.723 2.158 1.928 H27 HZ7 74 HZ7 H28 H28 H 0 1 N N N 210.610 159.160 189.365 9.948 0.831 0.229 H28 HZ7 75 HZ7 H29 H29 H 0 1 N N N 211.433 160.742 189.581 9.886 2.211 -0.894 H29 HZ7 76 HZ7 H30 H30 H 0 1 N N N 211.496 160.537 186.863 11.157 3.589 0.729 H30 HZ7 77 HZ7 H31 H31 H 0 1 N N N 211.548 158.798 187.313 11.219 2.209 1.852 H31 HZ7 78 HZ7 H32 H32 H 0 1 N N N 213.496 159.148 188.708 12.445 0.882 0.153 H32 HZ7 79 HZ7 H33 H33 H 0 1 N N N 213.377 160.930 188.514 12.383 2.262 -0.969 H33 HZ7 80 HZ7 H34 H34 H 0 1 N N N 213.939 158.905 186.294 13.654 3.640 0.654 H34 HZ7 81 HZ7 H35 H35 H 0 1 N N N 215.141 159.994 187.066 13.716 2.260 1.776 H35 HZ7 82 HZ7 H36 H36 H 0 1 N N N 214.370 160.897 184.904 15.814 2.437 0.465 H36 HZ7 83 HZ7 H37 H37 H 0 1 N N N 212.674 160.869 185.494 14.942 0.934 0.078 H37 HZ7 84 HZ7 H38 H38 H 0 1 N N N 213.876 161.958 186.267 14.880 2.313 -1.045 H38 HZ7 85 HZ7 H39 H39 H 0 1 N N N 207.492 161.803 182.750 1.319 1.536 2.163 H39 HZ7 86 HZ7 H40 H40 H 0 1 N N N 206.310 160.596 183.359 1.256 2.925 1.052 H40 HZ7 87 HZ7 H41 H41 H 0 1 N N N 209.010 160.892 184.122 2.609 1.602 -0.601 H41 HZ7 88 HZ7 H42 H42 H 0 1 N N N 207.034 158.593 184.484 3.653 3.185 1.047 H42 HZ7 89 HZ7 H43 H43 H 0 1 N N N 208.520 158.843 185.461 3.894 1.816 2.158 H43 HZ7 90 HZ7 H44 H44 H 0 1 N N N 204.453 158.383 179.757 -3.938 -2.715 -0.439 H44 HZ7 91 HZ7 H45 H45 H 0 1 N N N 198.945 158.473 176.599 -7.261 -4.688 3.282 H45 HZ7 92 HZ7 H46 H46 H 0 1 N N N 199.357 161.697 177.907 -8.736 -2.349 1.759 H46 HZ7 93 HZ7 H47 H47 H 0 1 N N N 206.061 163.230 177.048 -6.085 4.092 -2.439 H47 HZ7 94 HZ7 H48 H48 H 0 1 N N N 207.969 160.462 178.049 -8.903 3.386 -3.674 H48 HZ7 95 HZ7 H49 H49 H 0 1 N N N 210.727 159.103 184.945 1.899 -1.004 -1.573 H49 HZ7 96 HZ7 H50 H50 H 0 1 N N N 208.865 162.520 186.994 6.018 4.077 -0.167 H50 HZ7 97 HZ7 H51 H51 H 0 1 N N N 200.815 162.169 179.068 -8.055 -1.515 -0.134 H51 HZ7 98 HZ7 H52 H52 H 0 1 N N N 203.934 162.260 182.367 -4.465 2.654 -2.212 H52 HZ7 99 HZ7 H53 H53 H 0 1 N N N 207.007 157.000 181.344 -1.573 3.345 -0.310 H53 HZ7 100 # 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 HZ7 O14 P3 DOUB N N 1 HZ7 O12 P2 DOUB N N 2 HZ7 O10 P2 SING N N 3 HZ7 P2 O11 SING N N 4 HZ7 P2 O2 SING N N 5 HZ7 C19 C18 SING N N 6 HZ7 P3 O13 SING N N 7 HZ7 P3 O4 SING N N 8 HZ7 P3 O15 SING N N 9 HZ7 C18 C17 SING N N 10 HZ7 O4 C3 SING N N 11 HZ7 O2 C1 SING N N 12 HZ7 C2 O5 SING N N 13 HZ7 C2 C3 SING N N 14 HZ7 C2 C1 SING N N 15 HZ7 C3 C4 SING N N 16 HZ7 O1 C6 SING N N 17 HZ7 C1 C6 SING N N 18 HZ7 C17 C16 SING N N 19 HZ7 O7 P1 DOUB N N 20 HZ7 C16 C15 SING N N 21 HZ7 C6 C5 SING N N 22 HZ7 C4 C5 SING N N 23 HZ7 C4 O6 SING N N 24 HZ7 P1 O8 SING N N 25 HZ7 P1 O3 SING N N 26 HZ7 P1 O9 SING N N 27 HZ7 C5 O3 SING N N 28 HZ7 C15 C14 SING N N 29 HZ7 O8 C7 SING N N 30 HZ7 C11 C14 SING N N 31 HZ7 C11 C10 SING N N 32 HZ7 C7 C8 SING N N 33 HZ7 O17 C10 SING N N 34 HZ7 O17 C8 SING N N 35 HZ7 C10 O18 SING N N 36 HZ7 C8 C9 SING N N 37 HZ7 C9 O16 SING N N 38 HZ7 O16 C12 SING N N 39 HZ7 C25 C24 SING N N 40 HZ7 O19 C12 SING N N 41 HZ7 C12 C13 SING N N 42 HZ7 C24 C23 SING N N 43 HZ7 C13 C20 SING N N 44 HZ7 C22 C23 SING N N 45 HZ7 C22 C21 SING N N 46 HZ7 C20 C21 SING N N 47 HZ7 C2 H1 SING N N 48 HZ7 C3 H2 SING N N 49 HZ7 C4 H3 SING N N 50 HZ7 C5 H4 SING N N 51 HZ7 C6 H5 SING N N 52 HZ7 C1 H6 SING N N 53 HZ7 C10 H7 SING N N 54 HZ7 C11 H8 SING N N 55 HZ7 C11 H9 SING N N 56 HZ7 C12 H10 SING N N 57 HZ7 C13 H11 SING N N 58 HZ7 C13 H12 SING N N 59 HZ7 C14 H13 SING N N 60 HZ7 C14 H14 SING N N 61 HZ7 C15 H15 SING N N 62 HZ7 C15 H16 SING N N 63 HZ7 C16 H17 SING N N 64 HZ7 C16 H18 SING N N 65 HZ7 C17 H19 SING N N 66 HZ7 C17 H20 SING N N 67 HZ7 C18 H21 SING N N 68 HZ7 C18 H22 SING N N 69 HZ7 C19 H23 SING N N 70 HZ7 C19 H24 SING N N 71 HZ7 C19 H25 SING N N 72 HZ7 C20 H26 SING N N 73 HZ7 C20 H27 SING N N 74 HZ7 C21 H28 SING N N 75 HZ7 C21 H29 SING N N 76 HZ7 C22 H30 SING N N 77 HZ7 C22 H31 SING N N 78 HZ7 C23 H32 SING N N 79 HZ7 C23 H33 SING N N 80 HZ7 C24 H34 SING N N 81 HZ7 C24 H35 SING N N 82 HZ7 C25 H36 SING N N 83 HZ7 C25 H37 SING N N 84 HZ7 C25 H38 SING N N 85 HZ7 C7 H39 SING N N 86 HZ7 C7 H40 SING N N 87 HZ7 C8 H41 SING N N 88 HZ7 C9 H42 SING N N 89 HZ7 C9 H43 SING N N 90 HZ7 O1 H44 SING N N 91 HZ7 O10 H45 SING N N 92 HZ7 O11 H46 SING N N 93 HZ7 O13 H47 SING N N 94 HZ7 O15 H48 SING N N 95 HZ7 O18 H49 SING N N 96 HZ7 O19 H50 SING N N 97 HZ7 O5 H51 SING N N 98 HZ7 O6 H52 SING N N 99 HZ7 O9 H53 SING N N 100 # 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 HZ7 SMILES ACDLabs 12.01 "C1(O)C(C(C(OP(=O)(OCC(COC(CCCCCCC)O)OC(O)CCCCCCC)O)C(C1OP(O)(O)=O)O)O)OP(O)(=O)O" HZ7 InChI InChI 1.03 ;InChI=1S/C25H53O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-25-21(29)23(42-45(31,32)33)20(28)24(22(25)30)43-46(34,35)36/h17-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,18+,19+,20-,21-,22-,23-,24+,25-/m1/s1 ; HZ7 InChIKey InChI 1.03 YMIVTWICVQDVIN-OZVNAFTMSA-N HZ7 SMILES_CANONICAL CACTVS 3.385 "CCCCCCC[C@@H](O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@H]1O)O[C@H](O)CCCCCCC" HZ7 SMILES CACTVS 3.385 "CCCCCCC[CH](O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O)O[CH](O)CCCCCCC" HZ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCC[C@@H](O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)O[C@@H](CCCCCCC)O" HZ7 SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCC(O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(CCCCCCC)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 HZ7 "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2S,3S,4R,5S,6R)-5-{[(R)-[(2R)-2,3-bis{[(1S)-1-hydroxyoctyl]oxy}propoxy](hydroxy)phosphoryl]oxy}-2,4,6-trihydroxycyclohexane-1,3-diyl bis[dihydrogen (phosphate)]" HZ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{R})-2,3-bis[(1~{S})-1-oxidanyloctoxy]propyl] [(2~{R},3~{S},5~{R},6~{R})-2,4,6-tris(oxidanyl)-3,5-diphosphonooxy-cyclohexyl] hydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HZ7 "Create component" 2018-07-30 RCSB HZ7 "Initial release" 2018-11-28 RCSB #