data_PII # _chem_comp.id PII _chem_comp.name "2-[(HYDROXY{[(2R,3R,5S,6R)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL]OXY}PHOSPHORYL)OXY]-1-[(PALMITOYLOXY)METHYL]ETHYL HEPTADECANOATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C42 H81 O13 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-05-24 _chem_comp.pdbx_modified_date 2011-06-04 _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 825.059 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PII _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 PII OI1 OI1 O 0 1 N N N 113.819 14.606 -6.951 -6.712 0.288 0.952 OI1 PII 1 PII P1 P1 P 0 1 N N R 112.306 14.004 -6.751 -5.976 -1.140 1.038 P1 PII 2 PII O11 O11 O 0 1 N N N 111.375 14.818 -7.573 -5.853 -1.588 2.580 O11 PII 3 PII O13 O13 O 0 1 N N N 112.363 12.548 -7.011 -6.765 -2.147 0.293 O13 PII 4 PII O12 O12 O 0 1 N N N 111.956 14.235 -5.171 -4.505 -1.027 0.393 O12 PII 5 PII C21 C21 C 0 1 N N N 110.585 14.067 -4.727 -3.907 -2.320 0.499 C21 PII 6 PII C24 C24 C 0 1 N N R 110.415 14.165 -3.192 -2.499 -2.281 -0.098 C24 PII 7 PII O29 O29 O 0 1 N N N 110.850 15.446 -2.705 -1.693 -1.314 0.624 O29 PII 8 PII C25 C25 C 0 1 N N N 111.185 13.033 -2.482 -2.582 -1.877 -1.571 C25 PII 9 PII O26 O26 O 0 1 N N N 110.613 11.755 -2.833 -1.246 -1.840 -2.139 O26 PII 10 PII CO9 CO9 C 0 1 N N N 109.926 16.294 -2.837 -0.983 -1.699 1.696 CO9 PII 11 PII OC9 OC9 O 0 1 N N N 109.711 16.839 -3.916 -1.016 -2.851 2.060 OC9 PII 12 PII CO6 CO6 C 0 1 N N N 110.629 10.967 -1.848 -1.074 -1.507 -3.428 CO6 PII 13 PII OC6 OC6 O 0 1 N N N 111.296 9.929 -1.888 -2.030 -1.239 -4.116 OC6 PII 14 PII CR1 CR1 C 0 1 N N N 109.124 16.707 -1.612 -0.146 -0.695 2.446 CR1 PII 15 PII CR2 CR2 C 0 1 N N N 107.995 17.680 -1.963 0.554 -1.388 3.616 CR2 PII 16 PII CL1 CL1 C 0 1 N N N 109.485 11.090 -0.849 0.312 -1.469 -4.017 CL1 PII 17 PII CL2 CL2 C 0 1 N N N 109.879 10.671 0.558 0.229 -1.065 -5.490 CL2 PII 18 PII CR3 CR3 C 0 1 N N N 107.104 18.177 -0.829 1.404 -0.369 4.378 CR3 PII 19 PII CR4 CR4 C 0 1 N N N 106.938 19.688 -0.665 2.105 -1.062 5.548 CR4 PII 20 PII CR5 CR5 C 0 1 N N N 106.710 20.513 -1.929 2.955 -0.043 6.309 CR5 PII 21 PII CR6 CR6 C 0 1 N N N 106.449 22.011 -1.764 3.656 -0.736 7.479 CR6 PII 22 PII CR7 CR7 C 0 1 N N N 105.643 22.690 -2.858 4.505 0.282 8.241 CR7 PII 23 PII CR8 CR8 C 0 1 N N N 105.391 24.183 -2.717 5.206 -0.410 9.411 CR8 PII 24 PII CR9 CR9 C 0 1 N N N 104.717 24.884 -3.886 6.056 0.608 10.172 CR9 PII 25 PII CRA CR10 C 0 1 N N N 105.243 24.579 -5.271 6.757 -0.084 11.342 CRA PII 26 PII CRB CR11 C 0 1 N N N 104.529 25.236 -6.450 7.607 0.935 12.104 CRB PII 27 PII CRC CR12 C 0 1 N N N 104.514 24.488 -7.781 8.308 0.241 13.274 CRC PII 28 PII CRD CR13 C 0 1 N N N 103.306 24.708 -8.685 9.158 1.261 14.035 CRD PII 29 PII CRE CR14 C 0 1 N N N 102.952 23.609 -9.680 9.859 0.568 15.205 CRE PII 30 PII CRF CR15 C 0 1 N N N 102.353 24.040 -11.023 10.709 1.587 15.967 CRF PII 31 PII CRG CR16 C 0 1 N N N 100.977 23.512 -11.386 11.410 0.894 17.137 CRG PII 32 PII CL3 CL3 C 0 1 N N N 109.091 11.293 1.700 1.637 -1.026 -6.089 CL3 PII 33 PII CL4 CL4 C 0 1 N N N 109.736 12.464 2.423 1.554 -0.622 -7.562 CL4 PII 34 PII CL5 CL5 C 0 1 N N N 109.124 13.846 2.226 2.962 -0.583 -8.160 CL5 PII 35 PII CL6 CL6 C 0 1 N N N 108.754 14.631 3.484 2.879 -0.179 -9.633 CL6 PII 36 PII CL7 CL7 C 0 1 N N N 108.248 16.056 3.306 4.286 -0.140 -10.232 CL7 PII 37 PII CL8 CL8 C 0 1 N N N 109.208 17.171 3.658 4.203 0.264 -11.705 CL8 PII 38 PII CL9 CL9 C 0 1 N N N 109.413 17.468 5.132 5.611 0.302 -12.303 CL9 PII 39 PII CLA CL10 C 0 1 N N N 109.659 18.919 5.516 5.528 0.707 -13.776 CLA PII 40 PII CLB CL11 C 0 1 N N N 110.994 19.266 6.148 6.936 0.746 -14.374 CLB PII 41 PII CLC CL12 C 0 1 N N N 112.099 19.776 5.226 6.853 1.150 -15.848 CLC PII 42 PII CLD CL13 C 0 1 N N N 112.526 21.243 5.354 8.261 1.189 -16.446 CLD PII 43 PII CLE CL14 C 0 1 N N N 113.577 21.754 4.366 8.178 1.593 -17.919 CLE PII 44 PII CLF CL15 C 0 1 N N N 113.469 23.196 3.881 9.586 1.632 -18.517 CLF PII 45 PII CI1 CI1 C 0 1 N N N 114.134 16.073 -7.071 -8.005 0.123 1.537 CI1 PII 46 PII CI2 CI2 C 0 1 N N R 113.508 16.695 -8.385 -8.147 1.066 2.734 CI2 PII 47 PII CI3 CI3 C 0 1 N N R 113.870 18.223 -8.474 -7.980 2.513 2.266 CI3 PII 48 PII CI4 CI4 C 0 1 N N N 115.406 18.432 -8.465 -9.055 2.841 1.228 CI4 PII 49 PII CI5 CI5 C 0 1 N N S 116.040 17.818 -7.184 -8.913 1.898 0.031 CI5 PII 50 PII CI6 CI6 C 0 1 N N R 115.700 16.295 -7.078 -9.080 0.451 0.499 CI6 PII 51 PII OI2 OI2 O 0 1 N N N 113.966 16.007 -9.562 -9.441 0.901 3.319 OI2 PII 52 PII OI3 OI3 O 0 1 N N N 113.316 18.786 -9.659 -8.113 3.394 3.383 OI3 PII 53 PII OI4 OI4 O 0 1 N N N 115.708 19.837 -8.535 -8.899 4.192 0.791 OI4 PII 54 PII OI5 OI5 O 0 1 N N N 117.458 18.016 -7.197 -9.917 2.204 -0.938 OI5 PII 55 PII OI6 OI6 O 0 1 N N N 116.289 15.738 -5.886 -8.947 -0.428 -0.618 OI6 PII 56 PII H11 H11 H 0 1 N N N 110.499 14.469 -7.457 -5.333 -0.907 3.028 H11 PII 57 PII H211 1H21 H 0 0 N N N 110.161 13.110 -5.110 -4.512 -3.046 -0.042 H211 PII 58 PII H212 2H21 H 0 0 N N N 109.912 14.789 -5.245 -3.848 -2.608 1.549 H212 PII 59 PII H24 H24 H 0 1 N N N 109.332 14.052 -2.954 -2.043 -3.268 -0.017 H24 PII 60 PII H251 1H25 H 0 0 N N N 111.227 13.184 -1.378 -3.188 -2.603 -2.114 H251 PII 61 PII H252 2H25 H 0 0 N N N 112.279 13.074 -2.693 -3.039 -0.890 -1.652 H252 PII 62 PII HR11 1HR1 H 0 0 N N N 109.786 17.126 -0.818 -0.787 0.100 2.826 HR11 PII 63 PII HR12 2HR1 H 0 0 N N N 108.734 15.817 -1.065 0.600 -0.271 1.775 HR12 PII 64 PII HR21 1HR2 H 0 0 N N N 107.357 17.230 -2.759 1.195 -2.184 3.236 HR21 PII 65 PII HR22 2HR2 H 0 0 N N N 108.422 18.556 -2.505 -0.192 -1.813 4.287 HR22 PII 66 PII HL11 1HL1 H 0 0 N N N 108.590 10.524 -1.197 0.917 -0.743 -3.475 HL11 PII 67 PII HL12 2HL1 H 0 0 N N N 109.061 12.121 -0.854 0.769 -2.456 -3.936 HL12 PII 68 PII HL21 1HL2 H 0 0 N N N 110.968 10.854 0.712 -0.375 -1.791 -6.033 HL21 PII 69 PII HL22 2HL2 H 0 0 N N N 109.844 9.560 0.641 -0.227 -0.078 -5.571 HL22 PII 70 PII HR31 1HR3 H 0 0 N N N 107.457 17.740 0.134 0.763 0.426 4.758 HR31 PII 71 PII HR32 2HR3 H 0 0 N N N 106.098 17.705 -0.918 2.150 0.054 3.707 HR32 PII 72 PII HR41 1HR4 H 0 0 N N N 107.815 20.097 -0.111 2.746 -1.858 5.168 HR41 PII 73 PII HR42 2HR4 H 0 0 N N N 106.117 19.892 0.062 1.358 -1.486 6.219 HR42 PII 74 PII HR51 1HR5 H 0 0 N N N 105.880 20.059 -2.519 2.314 0.752 6.689 HR51 PII 75 PII HR52 2HR5 H 0 0 N N N 107.569 20.364 -2.624 3.701 0.381 5.638 HR52 PII 76 PII HR61 1HR6 H 0 0 N N N 107.418 22.546 -1.627 4.296 -1.532 7.099 HR61 PII 77 PII HR62 2HR6 H 0 0 N N N 105.969 22.200 -0.775 2.909 -1.160 8.150 HR62 PII 78 PII HR71 1HR7 H 0 0 N N N 104.669 22.161 -2.982 3.865 1.078 8.621 HR71 PII 79 PII HR72 2HR7 H 0 0 N N N 106.118 22.487 -3.846 5.252 0.707 7.570 HR72 PII 80 PII HR81 1HR8 H 0 0 N N N 106.349 24.700 -2.476 5.847 -1.205 9.031 HR81 PII 81 PII HR82 2HR8 H 0 0 N N N 104.812 24.375 -1.784 4.460 -0.834 10.082 HR82 PII 82 PII HR91 1HR9 H 0 0 N N N 104.532 25.979 -3.783 5.415 1.404 10.553 HR91 PII 83 PII HR92 2HR9 H 0 0 N N N 103.759 24.367 -4.127 6.803 1.033 9.501 HR92 PII 84 PII "HC'" "HC'" H 0 1 N N N 105.269 23.475 -5.422 7.398 -0.879 10.962 "HC'" PII 85 PII HF HF H 0 1 N N N 106.331 24.820 -5.316 6.011 -0.508 12.014 HF PII 86 PII HG HG H 0 1 N N N 104.947 26.258 -6.608 6.966 1.730 12.484 HG PII 87 PII HG1 1HG H 0 1 N N N 103.482 25.480 -6.155 8.354 1.359 11.433 HG1 PII 88 PII HH HH H 0 1 N N N 104.646 23.397 -7.596 8.949 -0.553 12.894 HH PII 89 PII HH1 1HH H 0 1 N N N 105.448 24.716 -8.346 7.561 -0.182 13.945 HH1 PII 90 PII HI HI H 0 1 N N N 103.428 25.672 -9.232 8.517 2.056 14.416 HI PII 91 PII HJ HJ H 0 1 N N N 102.414 24.934 -8.056 9.905 1.685 13.364 HJ PII 92 PII HK HK H 0 1 N N N 102.272 22.873 -9.191 10.500 -0.227 14.825 HK PII 93 PII HL HL H 0 1 N N N 103.850 22.973 -9.863 9.112 0.143 15.877 HL PII 94 PII HM HM H 0 1 N N N 103.069 23.791 -11.841 10.068 2.382 16.347 HM PII 95 PII HN HN H 0 1 N N N 102.346 25.154 -11.081 11.456 2.011 15.296 HN PII 96 PII HO HO H 0 1 N N N 100.261 23.761 -10.568 12.015 1.620 17.680 HO PII 97 PII HP HP H 0 1 N N N 100.541 23.826 -12.363 10.663 0.469 17.808 HP PII 98 PII HQ HQ H 0 1 N N N 100.984 22.399 -11.328 12.051 0.098 16.757 HQ PII 99 PII HL31 1HL3 H 0 0 N N N 108.819 10.503 2.439 2.242 -0.300 -5.546 HL31 PII 100 PII HL32 2HL3 H 0 0 N N N 108.080 11.591 1.336 2.093 -2.013 -6.008 HL32 PII 101 PII HL41 1HL4 H 0 0 N N N 110.820 12.503 2.164 0.949 -1.348 -8.104 HL41 PII 102 PII HL42 2HL4 H 0 0 N N N 109.788 12.238 3.514 1.097 0.364 -7.643 HL42 PII 103 PII HL51 1HL5 H 0 0 N N N 108.231 13.765 1.563 3.567 0.142 -7.618 HL51 PII 104 PII HL52 2HL5 H 0 0 N N N 109.799 14.463 1.589 3.418 -1.569 -8.079 HL52 PII 105 PII HL61 1HL6 H 0 0 N N N 109.622 14.634 4.184 2.273 -0.905 -10.176 HL61 PII 106 PII HL62 2HL6 H 0 0 N N N 108.010 14.048 4.075 2.422 0.807 -9.714 HL62 PII 107 PII HL71 1HL7 H 0 0 N N N 107.298 16.188 3.875 4.892 0.585 -9.689 HL71 PII 108 PII HL72 2HL7 H 0 0 N N N 107.883 16.194 2.262 4.743 -1.126 -10.151 HL72 PII 109 PII HL81 1HL8 H 0 0 N N N 108.902 18.104 3.130 3.598 -0.462 -12.247 HL81 PII 110 PII HL82 2HL8 H 0 0 N N N 110.195 16.976 3.178 3.747 1.250 -11.786 HL82 PII 111 PII HL91 1HL9 H 0 0 N N N 110.240 16.833 5.528 6.217 1.029 -11.760 HL91 PII 112 PII HL92 2HL9 H 0 0 N N N 108.550 17.070 5.715 6.068 -0.683 -12.222 HL92 PII 113 PII HR HR H 0 1 N N N 108.836 19.267 6.183 4.923 -0.018 -14.319 HR PII 114 PII HS HS H 0 1 N N N 109.496 19.568 4.624 5.072 1.693 -13.857 HS PII 115 PII HT HT H 0 1 N N N 111.370 18.387 6.723 7.541 1.472 -13.832 HT PII 116 PII HU HU H 0 1 N N N 110.832 20.001 6.971 7.392 -0.240 -14.294 HU PII 117 PII HV HV H 0 1 N N N 111.815 19.570 4.168 6.248 0.424 -16.390 HV PII 118 PII HW HW H 0 1 N N N 112.997 19.124 5.337 6.397 2.136 -15.929 HW PII 119 PII HX1 HX1 H 0 1 N N N 112.871 21.439 6.396 8.866 1.915 -15.903 HX1 PII 120 PII HX2 HX2 H 0 1 N N N 111.624 21.897 5.307 8.717 0.202 -16.365 HX2 PII 121 PII HY1 HY1 H 0 1 N N N 113.608 21.074 3.483 7.572 0.867 -18.462 HY1 PII 122 PII HY2 HY2 H 0 1 N N N 114.592 21.590 4.797 7.721 2.580 -18.000 HY2 PII 123 PII HZ1 HZ1 H 0 1 N N N 113.438 23.876 4.764 9.527 1.920 -19.567 HZ1 PII 124 PII HZ2 HZ2 H 0 1 N N N 114.235 23.568 3.161 10.191 2.358 -17.975 HZ2 PII 125 PII HZ3 HZ3 H 0 1 N N N 112.454 23.360 3.450 10.042 0.645 -18.436 HZ3 PII 126 PII HI1 HI1 H 0 1 N N N 113.704 16.602 -6.188 -8.124 -0.907 1.870 HI1 PII 127 PII HI2 HI2 H 0 1 N N N 112.399 16.598 -8.328 -7.382 0.833 3.473 HI2 PII 128 PII HI3 HI3 H 0 1 N N N 113.433 18.746 -7.592 -6.994 2.639 1.819 HI3 PII 129 PII HI4 HI4 H 0 1 N N N 115.842 17.927 -9.358 -10.042 2.715 1.674 HI4 PII 130 PII HI5 HI5 H 0 1 N N N 115.617 18.339 -6.294 -7.927 2.024 -0.415 HI5 PII 131 PII HI6 HI6 H 0 1 N N N 116.129 15.772 -7.964 -10.067 0.325 0.945 HI6 PII 132 PII HA HA H 0 1 N N N 113.590 16.380 -10.351 -9.489 1.511 4.067 HA PII 133 PII HB HB H 0 1 N N N 113.535 19.709 -9.713 -8.002 4.293 3.046 HB PII 134 PII HC HC H 0 1 N N N 116.649 19.965 -8.530 -9.594 4.357 0.139 HC PII 135 PII HD HD H 0 1 N N N 117.664 18.941 -7.261 -9.776 3.123 -1.206 HD PII 136 PII HE HE H 0 1 N N N 117.230 15.871 -5.890 -9.642 -0.189 -1.247 HE PII 137 # 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 PII OI1 P1 SING N N 1 PII OI1 CI1 SING N N 2 PII P1 O11 SING N N 3 PII P1 O13 DOUB N N 4 PII P1 O12 SING N N 5 PII O11 H11 SING N N 6 PII O12 C21 SING N N 7 PII C21 C24 SING N N 8 PII C21 H211 SING N N 9 PII C21 H212 SING N N 10 PII C24 O29 SING N N 11 PII C24 C25 SING N N 12 PII C24 H24 SING N N 13 PII O29 CO9 SING N N 14 PII C25 O26 SING N N 15 PII C25 H251 SING N N 16 PII C25 H252 SING N N 17 PII O26 CO6 SING N N 18 PII CO9 OC9 DOUB N N 19 PII CO9 CR1 SING N N 20 PII CO6 OC6 DOUB N N 21 PII CO6 CL1 SING N N 22 PII CR1 CR2 SING N N 23 PII CR1 HR11 SING N N 24 PII CR1 HR12 SING N N 25 PII CR2 CR3 SING N N 26 PII CR2 HR21 SING N N 27 PII CR2 HR22 SING N N 28 PII CL1 CL2 SING N N 29 PII CL1 HL11 SING N N 30 PII CL1 HL12 SING N N 31 PII CL2 CL3 SING N N 32 PII CL2 HL21 SING N N 33 PII CL2 HL22 SING N N 34 PII CR3 CR4 SING N N 35 PII CR3 HR31 SING N N 36 PII CR3 HR32 SING N N 37 PII CR4 CR5 SING N N 38 PII CR4 HR41 SING N N 39 PII CR4 HR42 SING N N 40 PII CR5 CR6 SING N N 41 PII CR5 HR51 SING N N 42 PII CR5 HR52 SING N N 43 PII CR6 CR7 SING N N 44 PII CR6 HR61 SING N N 45 PII CR6 HR62 SING N N 46 PII CR7 CR8 SING N N 47 PII CR7 HR71 SING N N 48 PII CR7 HR72 SING N N 49 PII CR8 CR9 SING N N 50 PII CR8 HR81 SING N N 51 PII CR8 HR82 SING N N 52 PII CR9 CRA SING N N 53 PII CR9 HR91 SING N N 54 PII CR9 HR92 SING N N 55 PII CRA CRB SING N N 56 PII CRA "HC'" SING N N 57 PII CRA HF SING N N 58 PII CRB CRC SING N N 59 PII CRB HG SING N N 60 PII CRB HG1 SING N N 61 PII CRC CRD SING N N 62 PII CRC HH SING N N 63 PII CRC HH1 SING N N 64 PII CRD CRE SING N N 65 PII CRD HI SING N N 66 PII CRD HJ SING N N 67 PII CRE CRF SING N N 68 PII CRE HK SING N N 69 PII CRE HL SING N N 70 PII CRF CRG SING N N 71 PII CRF HM SING N N 72 PII CRF HN SING N N 73 PII CRG HO SING N N 74 PII CRG HP SING N N 75 PII CRG HQ SING N N 76 PII CL3 CL4 SING N N 77 PII CL3 HL31 SING N N 78 PII CL3 HL32 SING N N 79 PII CL4 CL5 SING N N 80 PII CL4 HL41 SING N N 81 PII CL4 HL42 SING N N 82 PII CL5 CL6 SING N N 83 PII CL5 HL51 SING N N 84 PII CL5 HL52 SING N N 85 PII CL6 CL7 SING N N 86 PII CL6 HL61 SING N N 87 PII CL6 HL62 SING N N 88 PII CL7 CL8 SING N N 89 PII CL7 HL71 SING N N 90 PII CL7 HL72 SING N N 91 PII CL8 CL9 SING N N 92 PII CL8 HL81 SING N N 93 PII CL8 HL82 SING N N 94 PII CL9 CLA SING N N 95 PII CL9 HL91 SING N N 96 PII CL9 HL92 SING N N 97 PII CLA CLB SING N N 98 PII CLA HR SING N N 99 PII CLA HS SING N N 100 PII CLB CLC SING N N 101 PII CLB HT SING N N 102 PII CLB HU SING N N 103 PII CLC CLD SING N N 104 PII CLC HV SING N N 105 PII CLC HW SING N N 106 PII CLD CLE SING N N 107 PII CLD HX1 SING N N 108 PII CLD HX2 SING N N 109 PII CLE CLF SING N N 110 PII CLE HY1 SING N N 111 PII CLE HY2 SING N N 112 PII CLF HZ1 SING N N 113 PII CLF HZ2 SING N N 114 PII CLF HZ3 SING N N 115 PII CI1 CI2 SING N N 116 PII CI1 CI6 SING N N 117 PII CI1 HI1 SING N N 118 PII CI2 CI3 SING N N 119 PII CI2 OI2 SING N N 120 PII CI2 HI2 SING N N 121 PII CI3 CI4 SING N N 122 PII CI3 OI3 SING N N 123 PII CI3 HI3 SING N N 124 PII CI4 CI5 SING N N 125 PII CI4 OI4 SING N N 126 PII CI4 HI4 SING N N 127 PII CI5 CI6 SING N N 128 PII CI5 OI5 SING N N 129 PII CI5 HI5 SING N N 130 PII CI6 OI6 SING N N 131 PII CI6 HI6 SING N N 132 PII OI2 HA SING N N 133 PII OI3 HB SING N N 134 PII OI4 HC SING N N 135 PII OI5 HD SING N N 136 PII OI6 HE SING N N 137 # 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 PII SMILES ACDLabs 10.04 "O=C(OCC(OC(=O)CCCCCCCCCCCCCCCC)COP(=O)(OC1C(O)C(O)C(O)C(O)C1O)O)CCCCCCCCCCCCCCC" PII SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O" PII SMILES CACTVS 3.341 "CCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCCCCCC)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O" PII SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC1[C@@H]([C@@H](C([C@@H]([C@H]1O)O)O)O)O" PII SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O" PII InChI InChI 1.03 ;InChI=1S/C42H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(44)54-34(33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49)32-52-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,37-42,45-49H,3-33H2,1-2H3,(H,50,51)/t34-,37-,38-,39+,40-,41-,42-/m1/s1 ; PII InChIKey InChI 1.03 QVAGJHIIXLLVCI-KSGPIMHQSA-N # 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 PII "SYSTEMATIC NAME" ACDLabs 10.04 "(1R)-2-(hexadecanoyloxy)-1-({[(R)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}methyl)ethyl heptadecanoate" PII "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] heptadecanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PII "Create component" 2002-05-24 EBI PII "Modify descriptor" 2011-06-04 RCSB #