data_XP4 # _chem_comp.id XP4 _chem_comp.name 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H60 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2004-08-02 _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 591.777 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XP4 _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 1U4W _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 XP4 O1 O1 O -1 1 N N N 11.712 30.342 11.248 0.751 -4.507 2.704 O1 XP4 1 XP4 O2 O2 O 0 1 N N N 13.355 28.666 12.073 -1.348 -5.489 1.706 O2 XP4 2 XP4 P1 P1 P 0 1 N N N 12.324 28.966 10.988 -0.612 -4.176 2.056 P1 XP4 3 XP4 O3 O3 O 0 1 N N N 13.019 28.973 9.621 -1.504 -3.321 3.088 O3 XP4 4 XP4 O4 O4 O 0 1 N N N 11.226 27.891 11.006 -0.375 -3.319 0.714 O4 XP4 5 XP4 C1 C1 C 0 1 N N N 10.595 27.773 9.699 0.514 -4.077 -0.108 C1 XP4 6 XP4 C2 C2 C 0 1 N N R 11.425 26.840 8.810 0.783 -3.315 -1.407 C2 XP4 7 XP4 C3 C3 C 0 1 N N N 12.487 26.085 9.614 -0.547 -2.985 -2.089 C3 XP4 8 XP4 O5 O5 O 0 1 N N N 12.770 24.840 8.933 -1.401 -2.265 -1.161 O5 XP4 9 XP4 C4 C4 C 0 1 N N N 13.905 24.932 8.028 -2.625 -1.870 -1.545 C4 XP4 10 XP4 O6 O6 O 0 1 N N N 14.216 26.005 7.475 -3.016 -2.114 -2.662 O6 XP4 11 XP4 C5 C5 C 0 1 N N N 14.672 23.625 7.804 -3.512 -1.123 -0.582 C5 XP4 12 XP4 C6 C6 C 0 1 N N N 14.004 22.369 8.370 -4.841 -0.793 -1.263 C6 XP4 13 XP4 C7 C7 C 0 1 N N N 12.990 21.774 7.402 -5.741 -0.035 -0.286 C7 XP4 14 XP4 C8 C8 C 0 1 N N N 13.635 21.334 6.116 -7.070 0.295 -0.968 C8 XP4 15 XP4 C9 C9 C 0 1 N N N 12.863 20.198 5.479 -7.970 1.053 0.010 C9 XP4 16 XP4 C10 C10 C 0 1 N N N 13.301 19.983 4.039 -9.300 1.384 -0.672 C10 XP4 17 XP4 C11 C11 C 0 1 N N N 14.801 20.204 3.866 -10.200 2.142 0.306 C11 XP4 18 XP4 C12 C12 C 0 1 N N N 15.224 20.072 2.411 -11.529 2.472 -0.376 C12 XP4 19 XP4 C13 C13 C 0 1 N N N 14.909 21.330 1.632 -12.429 3.230 0.602 C13 XP4 20 XP4 C14 C14 C 0 1 N N N 13.684 21.140 0.766 -13.759 3.560 -0.080 C14 XP4 21 XP4 C15 C15 C 0 1 N N N 13.957 20.155 -0.339 -14.659 4.319 0.898 C15 XP4 22 XP4 C16 C16 C 0 1 N N N 12.672 19.580 -0.900 -15.988 4.649 0.216 C16 XP4 23 XP4 C17 C17 C 0 1 N N N 11.923 18.787 0.160 -16.888 5.407 1.193 C17 XP4 24 XP4 O7 O7 O 0 1 N N N 10.529 25.968 8.028 1.492 -2.084 -1.108 O7 XP4 25 XP4 C18 C18 C 0 1 N N N 9.640 26.570 7.004 2.834 -2.071 -1.087 C18 XP4 26 XP4 O8 O8 O 0 1 N N N 8.875 25.869 6.311 3.452 -3.083 -1.316 O8 XP4 27 XP4 C19 C19 C 0 1 N N N 9.663 28.086 6.849 3.570 -0.793 -0.776 C19 XP4 28 XP4 C20 C20 C 0 1 N N N 10.991 28.607 6.291 5.078 -1.050 -0.816 C20 XP4 29 XP4 C21 C21 C 0 1 N N N 11.723 27.553 5.459 5.825 0.247 -0.500 C21 XP4 30 XP4 C22 C22 C 0 1 N N N 12.586 28.179 4.364 7.333 -0.011 -0.540 C22 XP4 31 XP4 C23 C23 C 0 1 N N N 13.927 28.672 4.905 8.080 1.287 -0.225 C23 XP4 32 XP4 C24 C24 C 0 1 N N N 15.062 27.738 4.516 9.588 1.029 -0.264 C24 XP4 33 XP4 C25 C25 C 0 1 N N N 15.725 28.185 3.236 10.335 2.326 0.051 C25 XP4 34 XP4 C26 C26 C 0 1 N N N 17.015 28.924 3.517 11.843 2.069 0.011 C26 XP4 35 XP4 C27 C27 C 0 1 N N N 16.751 30.270 4.174 12.590 3.366 0.327 C27 XP4 36 XP4 C28 C28 C 0 1 N N N 17.865 31.261 3.886 14.098 3.109 0.287 C28 XP4 37 XP4 C29 C29 C 0 1 N N N 17.598 32.049 2.617 14.846 4.406 0.602 C29 XP4 38 XP4 C30 C30 C 0 1 N N N 18.336 31.451 1.432 16.353 4.149 0.563 C30 XP4 39 XP4 C31 C31 C 0 1 N N N 19.560 32.284 1.067 17.101 5.446 0.878 C31 XP4 40 XP4 H1 H1 H 0 1 N N N 12.396 29.515 8.881 -1.622 -3.869 3.876 H1 XP4 41 XP4 H2 H2 H 0 1 N N N 9.554 27.405 9.821 0.062 -5.042 -0.340 H2 XP4 42 XP4 H3 H3 H 0 1 N N N 10.489 28.782 9.247 1.454 -4.235 0.421 H3 XP4 43 XP4 H4 H4 H 0 1 N N N 11.977 27.417 8.053 1.389 -3.931 -2.072 H4 XP4 44 XP4 H5 H5 H 0 1 N N N 12.156 25.875 10.651 -1.038 -3.909 -2.394 H5 XP4 45 XP4 H6 H6 H 0 1 N N N 13.422 26.672 9.723 -0.361 -2.366 -2.967 H6 XP4 46 XP4 H7 H7 H 0 1 N N N 14.841 23.484 6.715 -3.020 -0.199 -0.277 H7 XP4 47 XP4 H8 H8 H 0 1 N N N 15.689 23.719 8.241 -3.697 -1.742 0.296 H8 XP4 48 XP4 H9 H9 H 0 1 N N N 13.507 22.608 9.334 -4.655 -0.174 -2.141 H9 XP4 49 XP4 H10 H10 H 0 1 N N N 14.772 21.610 8.624 -5.332 -1.717 -1.568 H10 XP4 50 XP4 H11 H11 H 0 1 N N N 12.470 20.914 7.872 -5.250 0.889 0.019 H11 XP4 51 XP4 H12 H12 H 0 1 N N N 12.190 22.511 7.185 -5.927 -0.654 0.592 H12 XP4 52 XP4 H13 H13 H 0 1 N N N 14.684 21.026 6.303 -7.562 -0.629 -1.272 H13 XP4 53 XP4 H14 H14 H 0 1 N N N 13.706 22.191 5.414 -6.885 0.914 -1.845 H14 XP4 54 XP4 H15 H15 H 0 1 N N N 12.999 19.266 6.067 -7.479 1.978 0.314 H15 XP4 55 XP4 H16 H16 H 0 1 N N N 11.773 20.406 5.522 -8.156 0.435 0.888 H16 XP4 56 XP4 H17 H17 H 0 1 N N N 12.736 20.662 3.365 -9.791 0.460 -0.976 H17 XP4 57 XP4 H18 H18 H 0 1 N N N 13.026 18.959 3.708 -9.114 2.003 -1.550 H18 XP4 58 XP4 H19 H19 H 0 1 N N N 15.083 21.207 4.253 -9.708 3.066 0.610 H19 XP4 59 XP4 H20 H20 H 0 1 N N N 15.367 19.485 4.493 -10.386 1.523 1.184 H20 XP4 60 XP4 H21 H21 H 0 1 N N N 14.723 19.201 1.942 -12.021 1.548 -0.680 H21 XP4 61 XP4 H22 H22 H 0 1 N N N 16.311 19.849 2.347 -11.343 3.091 -1.254 H22 XP4 62 XP4 H23 H23 H 0 1 N N N 14.760 22.182 2.328 -11.938 4.154 0.906 H23 XP4 63 XP4 H24 H24 H 0 1 N N N 15.780 21.619 1.006 -12.615 2.611 1.479 H24 XP4 64 XP4 H25 H25 H 0 1 N N N 13.357 22.112 0.340 -14.250 2.636 -0.384 H25 XP4 65 XP4 H26 H26 H 0 1 N N N 12.827 20.796 1.383 -13.573 4.179 -0.958 H26 XP4 66 XP4 H27 H27 H 0 1 N N N 14.542 20.644 -1.147 -14.167 5.243 1.202 H27 XP4 67 XP4 H28 H28 H 0 1 N N N 14.610 19.339 0.034 -14.844 3.700 1.775 H28 XP4 68 XP4 H29 H29 H 0 1 N N N 12.893 18.937 -1.776 -16.479 3.725 -0.089 H29 XP4 69 XP4 H30 H30 H 0 1 N N N 12.031 20.394 -1.295 -15.802 5.268 -0.662 H30 XP4 70 XP4 H31 H31 H 0 1 N N N 12.001 17.700 -0.052 -16.397 6.331 1.498 H31 XP4 71 XP4 H32 H32 H 0 1 N N N 10.851 19.078 0.166 -17.835 5.642 0.708 H32 XP4 72 XP4 H33 H33 H 0 1 N N N 12.356 18.990 1.162 -17.074 4.788 2.071 H33 XP4 73 XP4 H34 H34 H 0 1 N N N 8.827 28.404 6.192 3.311 -0.035 -1.516 H34 XP4 74 XP4 H35 H35 H 0 1 N N N 9.453 28.561 7.830 3.287 -0.443 0.217 H35 XP4 75 XP4 H36 H36 H 0 1 N N N 11.643 28.948 7.122 5.337 -1.808 -0.076 H36 XP4 76 XP4 H37 H37 H 0 1 N N N 10.813 29.514 5.675 5.361 -1.401 -1.808 H37 XP4 77 XP4 H38 H38 H 0 1 N N N 12.355 26.922 6.119 5.566 1.004 -1.240 H38 XP4 78 XP4 H39 H39 H 0 1 N N N 10.991 26.851 5.008 5.543 0.597 0.492 H39 XP4 79 XP4 H40 H40 H 0 1 N N N 12.038 29.020 3.889 7.592 -0.768 0.200 H40 XP4 80 XP4 H41 H41 H 0 1 N N N 12.753 27.446 3.548 7.616 -0.361 -1.533 H41 XP4 81 XP4 H42 H42 H 0 1 N N N 14.135 29.697 4.533 7.822 2.044 -0.965 H42 XP4 82 XP4 H43 H43 H 0 1 N N N 13.880 28.772 6.011 7.798 1.637 0.768 H43 XP4 83 XP4 H44 H44 H 0 1 N N N 14.685 26.699 4.404 9.847 0.272 0.475 H44 XP4 84 XP4 H45 H45 H 0 1 N N N 15.813 27.684 5.332 9.871 0.679 -1.257 H45 XP4 85 XP4 H46 H46 H 0 1 N N N 15.920 27.311 2.581 10.077 3.084 -0.689 H46 XP4 86 XP4 H47 H47 H 0 1 N N N 15.034 28.832 2.654 10.053 2.677 1.044 H47 XP4 87 XP4 H48 H48 H 0 1 N N N 17.586 29.063 2.573 12.102 1.312 0.751 H48 XP4 88 XP4 H49 H49 H 0 1 N N N 17.674 28.305 4.162 12.126 1.719 -0.981 H49 XP4 89 XP4 H50 H50 H 0 1 N N N 15.780 30.680 3.824 12.332 4.124 -0.413 H50 XP4 90 XP4 H51 H51 H 0 1 N N N 16.632 30.140 5.269 12.308 3.716 1.319 H51 XP4 91 XP4 H52 H52 H 0 1 N N N 18.834 30.729 3.806 14.357 2.351 1.027 H52 XP4 92 XP4 H53 H53 H 0 1 N N N 17.985 31.955 4.745 14.381 2.759 -0.706 H53 XP4 93 XP4 H54 H54 H 0 1 N N N 16.508 32.081 2.411 14.587 5.163 -0.138 H54 XP4 94 XP4 H55 H55 H 0 1 N N N 17.895 33.109 2.757 14.563 4.756 1.595 H55 XP4 95 XP4 H56 H56 H 0 1 N N N 17.652 31.371 0.560 16.612 3.391 1.302 H56 XP4 96 XP4 H57 H57 H 0 1 N N N 18.637 30.406 1.658 16.636 3.798 -0.430 H57 XP4 97 XP4 H58 H58 H 0 1 N N N 19.444 32.703 0.045 16.842 6.203 0.138 H58 XP4 98 XP4 H59 H59 H 0 1 N N N 20.472 31.653 1.096 16.818 5.796 1.871 H59 XP4 99 XP4 H60 H60 H 0 1 N N N 19.678 33.120 1.786 18.175 5.262 0.850 H60 XP4 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 XP4 O1 P1 SING N N 1 XP4 O2 P1 DOUB N N 2 XP4 P1 O3 SING N N 3 XP4 P1 O4 SING N N 4 XP4 O3 H1 SING N N 5 XP4 O4 C1 SING N N 6 XP4 C1 C2 SING N N 7 XP4 C1 H2 SING N N 8 XP4 C1 H3 SING N N 9 XP4 C2 C3 SING N N 10 XP4 C2 O7 SING N N 11 XP4 C2 H4 SING N N 12 XP4 C3 O5 SING N N 13 XP4 C3 H5 SING N N 14 XP4 C3 H6 SING N N 15 XP4 O5 C4 SING N N 16 XP4 C4 O6 DOUB N N 17 XP4 C4 C5 SING N N 18 XP4 C5 C6 SING N N 19 XP4 C5 H7 SING N N 20 XP4 C5 H8 SING N N 21 XP4 C6 C7 SING N N 22 XP4 C6 H9 SING N N 23 XP4 C6 H10 SING N N 24 XP4 C7 C8 SING N N 25 XP4 C7 H11 SING N N 26 XP4 C7 H12 SING N N 27 XP4 C8 C9 SING N N 28 XP4 C8 H13 SING N N 29 XP4 C8 H14 SING N N 30 XP4 C9 C10 SING N N 31 XP4 C9 H15 SING N N 32 XP4 C9 H16 SING N N 33 XP4 C10 C11 SING N N 34 XP4 C10 H17 SING N N 35 XP4 C10 H18 SING N N 36 XP4 C11 C12 SING N N 37 XP4 C11 H19 SING N N 38 XP4 C11 H20 SING N N 39 XP4 C12 C13 SING N N 40 XP4 C12 H21 SING N N 41 XP4 C12 H22 SING N N 42 XP4 C13 C14 SING N N 43 XP4 C13 H23 SING N N 44 XP4 C13 H24 SING N N 45 XP4 C14 C15 SING N N 46 XP4 C14 H25 SING N N 47 XP4 C14 H26 SING N N 48 XP4 C15 C16 SING N N 49 XP4 C15 H27 SING N N 50 XP4 C15 H28 SING N N 51 XP4 C16 C17 SING N N 52 XP4 C16 H29 SING N N 53 XP4 C16 H30 SING N N 54 XP4 C17 H31 SING N N 55 XP4 C17 H32 SING N N 56 XP4 C17 H33 SING N N 57 XP4 O7 C18 SING N N 58 XP4 C18 O8 DOUB N N 59 XP4 C18 C19 SING N N 60 XP4 C19 C20 SING N N 61 XP4 C19 H34 SING N N 62 XP4 C19 H35 SING N N 63 XP4 C20 C21 SING N N 64 XP4 C20 H36 SING N N 65 XP4 C20 H37 SING N N 66 XP4 C21 C22 SING N N 67 XP4 C21 H38 SING N N 68 XP4 C21 H39 SING N N 69 XP4 C22 C23 SING N N 70 XP4 C22 H40 SING N N 71 XP4 C22 H41 SING N N 72 XP4 C23 C24 SING N N 73 XP4 C23 H42 SING N N 74 XP4 C23 H43 SING N N 75 XP4 C24 C25 SING N N 76 XP4 C24 H44 SING N N 77 XP4 C24 H45 SING N N 78 XP4 C25 C26 SING N N 79 XP4 C25 H46 SING N N 80 XP4 C25 H47 SING N N 81 XP4 C26 C27 SING N N 82 XP4 C26 H48 SING N N 83 XP4 C26 H49 SING N N 84 XP4 C27 C28 SING N N 85 XP4 C27 H50 SING N N 86 XP4 C27 H51 SING N N 87 XP4 C28 C29 SING N N 88 XP4 C28 H52 SING N N 89 XP4 C28 H53 SING N N 90 XP4 C29 C30 SING N N 91 XP4 C29 H54 SING N N 92 XP4 C29 H55 SING N N 93 XP4 C30 C31 SING N N 94 XP4 C30 H56 SING N N 95 XP4 C30 H57 SING N N 96 XP4 C31 H58 SING N N 97 XP4 C31 H59 SING N N 98 XP4 C31 H60 SING N N 99 # 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 XP4 SMILES ACDLabs 10.04 "O=P([O-])(O)OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC" XP4 SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)([O-])=O)OC(=O)CCCCCCCCCCCCC" XP4 SMILES CACTVS 3.341 "CCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)([O-])=O)OC(=O)CCCCCCCCCCCCC" XP4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)[O-])OC(=O)CCCCCCCCCCCCC" XP4 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)[O-])OC(=O)CCCCCCCCCCCCC" XP4 InChI InChI 1.03 "InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/p-1/t29-/m1/s1" XP4 InChIKey InChI 1.03 OZSITQMWYBNPMW-GDLZYMKVSA-M # 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 XP4 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2,3-bis(tetradecanoyloxy)propyl hydrogen phosphate" XP4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-2,3-di(tetradecanoyloxy)propyl] 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 XP4 "Create component" 2004-08-02 RCSB XP4 "Modify descriptor" 2011-06-04 RCSB #