data_0J1 # _chem_comp.id 0J1 _chem_comp.name "(2R)-3-{[(R)-hydroxy{[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dinonanoate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H52 O16 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-08-07 _chem_comp.pdbx_modified_date 2020-08-28 _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 694.640 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0J1 _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 7JM6 _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 0J1 C02 C1 C 0 1 N N N 114.103 152.948 134.844 15.007 -2.986 -0.731 C02 0J1 1 0J1 C03 C2 C 0 1 N N N 114.901 153.513 136.006 13.837 -2.148 -0.212 C03 0J1 2 0J1 C04 C3 C 0 1 N N N 114.706 152.711 137.290 12.517 -2.803 -0.627 C04 0J1 3 0J1 C05 C4 C 0 1 N N N 114.645 153.603 138.529 11.347 -1.966 -0.108 C05 0J1 4 0J1 C06 C5 C 0 1 N N N 114.810 152.798 139.830 10.028 -2.621 -0.522 C06 0J1 5 0J1 C07 C6 C 0 1 N N N 114.796 153.695 141.078 8.858 -1.783 -0.003 C07 0J1 6 0J1 C08 C7 C 0 1 N N N 114.793 152.877 142.370 7.538 -2.438 -0.417 C08 0J1 7 0J1 C09 C8 C 0 1 N N N 115.911 153.309 143.329 6.368 -1.600 0.102 C09 0J1 8 0J1 C10 C9 C 0 1 N N N 115.656 154.668 143.999 5.069 -2.246 -0.306 C10 0J1 9 0J1 C13 C10 C 0 1 N N N 113.942 154.087 145.540 2.689 -2.358 -0.385 C13 0J1 10 0J1 C14 C11 C 0 1 N N R 113.193 154.886 146.619 1.469 -1.574 0.101 C14 0J1 11 0J1 C15 C12 C 0 1 N N N 113.965 154.922 147.959 0.195 -2.349 -0.240 C15 0J1 12 0J1 C21 C13 C 0 1 N N S 115.477 155.640 151.603 -4.887 -1.281 0.704 C21 0J1 13 0J1 C22 C14 C 0 1 N N R 116.144 154.315 151.223 -5.475 -1.351 2.115 C22 0J1 14 0J1 C24 C15 C 0 1 N N S 117.272 153.883 152.145 -6.995 -1.499 2.028 C24 0J1 15 0J1 C26 C16 C 0 1 N N S 118.154 155.065 152.500 -7.583 -0.295 1.290 C26 0J1 16 0J1 C28 C17 C 0 1 N N R 117.386 156.052 153.366 -6.996 -0.225 -0.122 C28 0J1 17 0J1 C34 C18 C 0 1 N N R 115.969 156.356 152.874 -5.476 -0.077 -0.035 C34 0J1 18 0J1 C37 C19 C 0 1 N N N 111.893 152.911 147.074 2.074 0.731 0.062 C37 0J1 19 0J1 C39 C20 C 0 1 N N N 111.564 151.931 145.923 2.083 2.105 -0.557 C39 0J1 20 0J1 C40 C21 C 0 1 N N N 110.322 151.053 146.241 2.873 3.062 0.338 C40 0J1 21 0J1 C41 C22 C 0 1 N N N 110.670 149.549 146.279 2.882 4.458 -0.290 C41 0J1 22 0J1 C42 C23 C 0 1 N N N 109.415 148.641 146.365 3.672 5.415 0.605 C42 0J1 23 0J1 C43 C24 C 0 1 N N N 109.138 147.912 145.046 3.681 6.810 -0.023 C43 0J1 24 0J1 C44 C25 C 0 1 N N N 110.103 146.743 144.808 4.471 7.767 0.872 C44 0J1 25 0J1 C45 C26 C 0 1 N N N 110.073 146.275 143.353 4.480 9.162 0.244 C45 0J1 26 0J1 C46 C27 C 0 1 N N N 111.299 146.750 142.575 5.270 10.119 1.139 C46 0J1 27 0J1 O11 O1 O 0 1 N N N 115.866 155.666 143.405 5.078 -3.270 -0.946 O11 0J1 28 0J1 O12 O2 O 0 1 N N N 115.189 154.725 145.336 3.901 -1.682 0.042 O12 0J1 29 0J1 O16 O3 O 0 1 N N N 114.518 156.205 148.096 -0.936 -1.675 0.315 O16 0J1 30 0J1 O18 O4 O 0 1 N N N 114.482 158.477 149.330 -2.750 -2.395 -1.286 O18 0J1 31 0J1 O19 O5 O 0 1 N N N 113.094 156.666 150.206 -2.599 -3.621 0.915 O19 0J1 32 0J1 O20 O6 O 0 1 N N N 115.686 156.533 150.513 -3.467 -1.143 0.785 O20 0J1 33 0J1 O23 O7 O 0 1 N N N 115.160 153.320 151.240 -4.925 -2.476 2.804 O23 0J1 34 0J1 O25 O8 O 0 1 N N N 118.049 152.916 151.498 -7.543 -1.564 3.346 O25 0J1 35 0J1 O27 O9 O 0 1 N N N 119.271 154.597 153.206 -9.003 -0.433 1.208 O27 0J1 36 0J1 O29 O10 O 0 1 N N N 118.089 157.251 153.400 -7.545 0.899 -0.811 O29 0J1 37 0J1 O31 O11 O 0 1 N N N 118.003 157.997 155.863 -8.960 2.209 -2.598 O31 0J1 38 0J1 O32 O12 O 0 1 N N N 119.772 156.433 155.163 -7.434 0.203 -3.344 O32 0J1 39 0J1 O33 O13 O 0 1 N N N 119.853 158.792 154.457 -9.517 -0.170 -1.968 O33 0J1 40 0J1 O35 O14 O 0 1 N N N 115.898 157.725 152.633 -5.154 1.120 0.675 O35 0J1 41 0J1 O36 O15 O 0 1 N N N 111.916 154.312 146.838 1.436 -0.277 -0.553 O36 0J1 42 0J1 O38 O16 O 0 1 N N N 112.120 152.491 148.160 2.642 0.537 1.111 O38 0J1 43 0J1 P17 P1 P 0 1 N N N 114.410 156.994 149.555 -2.445 -2.213 0.151 P17 0J1 44 0J1 P30 P2 P 0 1 N N N 118.946 157.624 154.749 -8.389 0.765 -2.176 P30 0J1 45 0J1 H021 H1 H 0 0 N N N 114.278 153.560 133.947 15.947 -2.520 -0.436 H021 0J1 46 0J1 H022 H2 H 0 0 N N N 114.421 151.913 134.650 14.951 -3.989 -0.309 H022 0J1 47 0J1 H1 H3 H 0 1 N N N 113.032 152.962 135.094 14.957 -3.046 -1.819 H1 0J1 48 0J1 H032 H4 H 0 0 N N N 115.968 153.501 135.741 13.887 -2.088 0.875 H032 0J1 49 0J1 H031 H5 H 0 0 N N N 114.579 154.550 136.185 13.892 -1.145 -0.635 H031 0J1 50 0J1 H042 H6 H 0 0 N N N 113.765 152.146 137.214 12.467 -2.864 -1.714 H042 0J1 51 0J1 H041 H7 H 0 0 N N N 115.547 152.010 137.400 12.462 -3.807 -0.204 H041 0J1 52 0J1 H051 H8 H 0 0 N N N 115.451 154.349 138.469 11.397 -1.905 0.980 H051 0J1 53 0J1 H052 H9 H 0 0 N N N 113.672 154.115 138.550 11.403 -0.962 -0.530 H052 0J1 54 0J1 H061 H10 H 0 0 N N N 113.985 152.075 139.905 9.978 -2.681 -1.609 H061 0J1 55 0J1 H062 H11 H 0 0 N N N 115.768 152.259 139.793 9.972 -3.624 -0.099 H062 0J1 56 0J1 H071 H12 H 0 0 N N N 115.690 154.336 141.065 8.908 -1.723 1.084 H071 0J1 57 0J1 H072 H13 H 0 0 N N N 113.894 154.324 141.053 8.913 -0.780 -0.425 H072 0J1 58 0J1 H081 H14 H 0 0 N N N 113.823 153.011 142.872 7.488 -2.498 -1.504 H081 0J1 59 0J1 H082 H15 H 0 0 N N N 114.932 151.815 142.118 7.483 -3.441 0.006 H082 0J1 60 0J1 H092 H16 H 0 0 N N N 116.008 152.546 144.116 6.418 -1.540 1.189 H092 0J1 61 0J1 H091 H17 H 0 0 N N N 116.851 153.372 142.761 6.424 -0.597 -0.320 H091 0J1 62 0J1 H131 H18 H 0 0 N N N 113.363 154.083 144.604 2.666 -3.363 0.037 H131 0J1 63 0J1 H132 H19 H 0 0 N N N 114.099 153.052 145.878 2.672 -2.420 -1.473 H132 0J1 64 0J1 H141 H20 H 0 0 N N N 113.080 155.921 146.263 1.532 -1.435 1.180 H141 0J1 65 0J1 H151 H21 H 0 0 N N N 113.278 154.719 148.793 0.086 -2.411 -1.323 H151 0J1 66 0J1 H152 H22 H 0 0 N N N 114.765 154.167 147.951 0.259 -3.354 0.176 H152 0J1 67 0J1 H211 H23 H 0 0 N N N 114.399 155.454 151.718 -5.133 -2.195 0.162 H211 0J1 68 0J1 H221 H24 H 0 0 N N N 116.552 154.418 150.207 -5.229 -0.437 2.656 H221 0J1 69 0J1 H241 H25 H 0 0 N N N 116.838 153.473 153.069 -7.241 -2.412 1.487 H241 0J1 70 0J1 H261 H26 H 0 0 N N N 118.465 155.570 151.574 -7.337 0.619 1.831 H261 0J1 71 0J1 H281 H27 H 0 0 N N N 117.312 155.632 154.380 -7.242 -1.139 -0.663 H281 0J1 72 0J1 H341 H28 H 0 0 N N N 115.275 156.095 153.686 -5.057 -0.028 -1.040 H341 0J1 73 0J1 H392 H29 H 0 0 N N N 112.430 151.274 145.758 2.550 2.058 -1.540 H392 0J1 74 0J1 H391 H30 H 0 0 N N N 111.364 152.511 145.010 1.059 2.465 -0.658 H391 0J1 75 0J1 H402 H31 H 0 0 N N N 109.920 151.349 147.221 2.406 3.110 1.322 H402 0J1 76 0J1 H401 H32 H 0 0 N N N 109.560 151.222 145.466 3.897 2.703 0.439 H401 0J1 77 0J1 H411 H33 H 0 0 N N N 111.226 149.294 145.365 3.349 4.411 -1.273 H411 0J1 78 0J1 H412 H34 H 0 0 N N N 111.303 149.357 147.158 1.858 4.817 -0.391 H412 0J1 79 0J1 H422 H35 H 0 0 N N N 108.544 149.264 146.616 3.205 5.462 1.589 H422 0J1 80 0J1 H421 H36 H 0 0 N N N 109.572 147.894 147.157 4.696 5.055 0.706 H421 0J1 81 0J1 H432 H37 H 0 0 N N N 109.241 148.629 144.218 4.148 6.763 -1.007 H432 0J1 82 0J1 H431 H38 H 0 0 N N N 108.110 147.522 145.067 2.657 7.169 -0.124 H431 0J1 83 0J1 H442 H39 H 0 0 N N N 109.815 145.904 145.459 4.003 7.814 1.855 H442 0J1 84 0J1 H441 H40 H 0 0 N N N 111.124 147.067 145.058 5.495 7.408 0.973 H441 0J1 85 0J1 H452 H41 H 0 0 N N N 109.169 146.674 142.870 4.947 9.115 -0.740 H452 0J1 86 0J1 H451 H42 H 0 0 N N N 110.044 145.176 143.334 3.456 9.521 0.143 H451 0J1 87 0J1 H462 H43 H 0 0 N N N 111.236 146.392 141.537 5.276 11.113 0.691 H462 0J1 88 0J1 H461 H44 H 0 0 N N N 111.334 147.849 142.582 4.802 10.166 2.122 H461 0J1 89 0J1 H2 H45 H 0 1 N N N 112.209 146.351 143.046 6.294 9.760 1.240 H2 0J1 90 0J1 H3 H46 H 0 1 N N N 112.595 157.465 150.333 -2.413 -3.576 1.863 H3 0J1 91 0J1 H231 H47 H 0 0 N N N 115.549 152.485 151.007 -5.254 -2.582 3.708 H231 0J1 92 0J1 H251 H48 H 0 0 N N N 118.756 152.642 152.070 -8.506 -1.658 3.367 H251 0J1 93 0J1 H271 H49 H 0 0 N N N 119.832 155.329 153.434 -9.443 -0.483 2.068 H271 0J1 94 0J1 H4 H50 H 0 1 N N N 118.180 158.887 156.144 -9.480 2.204 -3.414 H4 0J1 95 0J1 H5 H51 H 0 1 N N N 120.693 156.667 155.154 -6.672 0.767 -3.534 H5 0J1 96 0J1 H351 H52 H 0 0 N N N 116.196 158.198 153.401 -5.496 1.926 0.263 H351 0J1 97 # # 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 0J1 C02 C03 SING N N 1 0J1 C03 C04 SING N N 2 0J1 C04 C05 SING N N 3 0J1 C05 C06 SING N N 4 0J1 C06 C07 SING N N 5 0J1 C07 C08 SING N N 6 0J1 C08 C09 SING N N 7 0J1 C46 C45 SING N N 8 0J1 C09 C10 SING N N 9 0J1 C45 C44 SING N N 10 0J1 O11 C10 DOUB N N 11 0J1 C10 O12 SING N N 12 0J1 C44 C43 SING N N 13 0J1 C43 C42 SING N N 14 0J1 O12 C13 SING N N 15 0J1 C13 C14 SING N N 16 0J1 C39 C40 SING N N 17 0J1 C39 C37 SING N N 18 0J1 C40 C41 SING N N 19 0J1 C41 C42 SING N N 20 0J1 C14 O36 SING N N 21 0J1 C14 C15 SING N N 22 0J1 O36 C37 SING N N 23 0J1 C37 O38 DOUB N N 24 0J1 C15 O16 SING N N 25 0J1 O16 P17 SING N N 26 0J1 O18 P17 DOUB N N 27 0J1 P17 O19 SING N N 28 0J1 P17 O20 SING N N 29 0J1 O20 C21 SING N N 30 0J1 C22 O23 SING N N 31 0J1 C22 C21 SING N N 32 0J1 C22 C24 SING N N 33 0J1 O25 C24 SING N N 34 0J1 C21 C34 SING N N 35 0J1 C24 C26 SING N N 36 0J1 C26 O27 SING N N 37 0J1 C26 C28 SING N N 38 0J1 O35 C34 SING N N 39 0J1 C34 C28 SING N N 40 0J1 C28 O29 SING N N 41 0J1 O29 P30 SING N N 42 0J1 O33 P30 DOUB N N 43 0J1 P30 O32 SING N N 44 0J1 P30 O31 SING N N 45 0J1 C02 H021 SING N N 46 0J1 C02 H022 SING N N 47 0J1 C02 H1 SING N N 48 0J1 C03 H032 SING N N 49 0J1 C03 H031 SING N N 50 0J1 C04 H042 SING N N 51 0J1 C04 H041 SING N N 52 0J1 C05 H051 SING N N 53 0J1 C05 H052 SING N N 54 0J1 C06 H061 SING N N 55 0J1 C06 H062 SING N N 56 0J1 C07 H071 SING N N 57 0J1 C07 H072 SING N N 58 0J1 C08 H081 SING N N 59 0J1 C08 H082 SING N N 60 0J1 C09 H092 SING N N 61 0J1 C09 H091 SING N N 62 0J1 C13 H131 SING N N 63 0J1 C13 H132 SING N N 64 0J1 C14 H141 SING N N 65 0J1 C15 H151 SING N N 66 0J1 C15 H152 SING N N 67 0J1 C21 H211 SING N N 68 0J1 C22 H221 SING N N 69 0J1 C24 H241 SING N N 70 0J1 C26 H261 SING N N 71 0J1 C28 H281 SING N N 72 0J1 C34 H341 SING N N 73 0J1 C39 H392 SING N N 74 0J1 C39 H391 SING N N 75 0J1 C40 H402 SING N N 76 0J1 C40 H401 SING N N 77 0J1 C41 H411 SING N N 78 0J1 C41 H412 SING N N 79 0J1 C42 H422 SING N N 80 0J1 C42 H421 SING N N 81 0J1 C43 H432 SING N N 82 0J1 C43 H431 SING N N 83 0J1 C44 H442 SING N N 84 0J1 C44 H441 SING N N 85 0J1 C45 H452 SING N N 86 0J1 C45 H451 SING N N 87 0J1 C46 H462 SING N N 88 0J1 C46 H461 SING N N 89 0J1 C46 H2 SING N N 90 0J1 O19 H3 SING N N 91 0J1 O23 H231 SING N N 92 0J1 O25 H251 SING N N 93 0J1 O27 H271 SING N N 94 0J1 O31 H4 SING N N 95 0J1 O32 H5 SING N N 96 0J1 O35 H351 SING N N 97 # # 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 0J1 SMILES ACDLabs 12.01 "CCCCCCCCC(OCC(OC(=O)CCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)OP(O)(O)=O)O)=O" 0J1 InChI InChI 1.03 "InChI=1S/C27H52O16P2/c1-3-5-7-9-11-13-15-20(28)39-17-19(41-21(29)16-14-12-10-8-6-4-2)18-40-45(37,38)43-27-24(32)22(30)23(31)26(25(27)33)42-44(34,35)36/h19,22-27,30-33H,3-18H2,1-2H3,(H,37,38)(H2,34,35,36)/t19-,22+,23+,24-,25-,26-,27+/m1/s1" 0J1 InChIKey InChI 1.03 IELCLCXLJSIZNX-ZAIPYKEWSA-N 0J1 SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCCC" 0J1 SMILES CACTVS 3.385 "CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCCCCCC" 0J1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCCC" 0J1 SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCCC" # # 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 0J1 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-3-{[(R)-hydroxy{[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dinonanoate" 0J1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R})-2-nonanoyloxy-3-[oxidanyl-[(1~{S},2~{R},3~{S},4~{S},5~{R},6~{R})-2,3,4,6-tetrakis(oxidanyl)-5-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] nonanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0J1 "Create component" 2020-08-07 RCSB 0J1 "Initial release" 2020-09-02 RCSB ##