data_PX2 # _chem_comp.id PX2 _chem_comp.name 1,2-DILAUROYL-SN-GLYCERO-3-PHOSPHATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H52 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 535.671 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PX2 _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 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 PX2 O1 O1 O -1 1 N N N 10.658 27.918 11.205 -0.756 4.171 2.500 O1 PX2 1 PX2 O2 O2 O 0 1 N N N 12.770 27.680 9.911 1.344 5.078 1.436 O2 PX2 2 PX2 P1 P1 P 0 1 N N N 11.428 28.407 9.981 0.606 3.794 1.876 P1 PX2 3 PX2 O3 O3 O 0 1 N N N 11.676 29.914 10.107 1.496 3.009 2.964 O3 PX2 4 PX2 O4 O4 O 0 1 N N N 10.618 28.121 8.705 0.366 2.847 0.596 O4 PX2 5 PX2 C1 C1 C 0 1 N N N 11.330 28.585 7.522 -0.522 3.549 -0.276 C1 PX2 6 PX2 C2 C2 C 0 1 N N R 12.059 27.406 6.866 -0.792 2.700 -1.520 C2 PX2 7 PX2 C3 C3 C 0 1 N N N 13.576 27.500 7.051 0.536 2.321 -2.178 C3 PX2 8 PX2 O5 O5 O 0 1 N N N 14.210 26.934 5.881 1.389 1.665 -1.203 O5 PX2 9 PX2 C4 C4 C 0 1 N N N 15.325 27.731 5.394 2.612 1.242 -1.558 C4 PX2 10 PX2 O6 O6 O 0 1 N N N 16.506 27.430 5.650 3.004 1.407 -2.690 O6 PX2 11 PX2 C5 C5 C 0 1 N N N 14.939 28.957 4.557 3.498 0.561 -0.547 C5 PX2 12 PX2 C6 C6 C 0 1 N N N 15.840 29.234 3.351 4.826 0.182 -1.205 C6 PX2 13 PX2 C7 C7 C 0 1 N N N 15.660 30.646 2.812 5.725 -0.510 -0.177 C7 PX2 14 PX2 C8 C8 C 0 1 N N N 16.661 31.603 3.401 7.053 -0.889 -0.835 C8 PX2 15 PX2 C9 C9 C 0 1 N N N 18.065 31.263 2.955 7.952 -1.580 0.192 C9 PX2 16 PX2 C10 C10 C 0 1 N N N 18.184 31.321 1.439 9.280 -1.959 -0.466 C10 PX2 17 PX2 C11 C11 C 0 1 N N N 17.567 32.596 0.874 10.179 -2.651 0.561 C11 PX2 18 PX2 C12 C12 C 0 1 N N N 18.188 33.841 1.490 11.507 -3.030 -0.096 C12 PX2 19 PX2 C13 C13 C 0 1 N N N 19.691 33.703 1.603 12.406 -3.721 0.931 C13 PX2 20 PX2 C14 C14 C 0 1 N N N 20.340 33.690 0.237 13.734 -4.100 0.273 C14 PX2 21 PX2 C15 C15 C 0 1 N N N 21.454 32.676 0.185 14.633 -4.792 1.300 C15 PX2 22 PX2 O7 O7 O 0 1 N N N 11.474 26.136 7.331 -1.504 1.494 -1.137 O7 PX2 23 PX2 C16 C16 C 0 1 N N N 10.974 25.161 6.330 -2.846 1.486 -1.114 C16 PX2 24 PX2 O8 O8 O 0 1 N N N 10.480 24.066 6.678 -3.462 2.482 -1.413 O8 PX2 25 PX2 C17 C17 C 0 1 N N N 11.047 25.549 4.861 -3.585 0.234 -0.717 C17 PX2 26 PX2 C18 C18 C 0 1 N N N 11.806 24.523 4.010 -5.092 0.491 -0.774 C18 PX2 27 PX2 C19 C19 C 0 1 N N N 13.317 24.766 4.023 -5.842 -0.780 -0.370 C19 PX2 28 PX2 C20 C20 C 0 1 N N N 14.069 23.757 3.158 -7.349 -0.522 -0.427 C20 PX2 29 PX2 C21 C21 C 0 1 N N N 15.208 23.086 3.924 -8.100 -1.793 -0.024 C21 PX2 30 PX2 C22 C22 C 0 1 N N N 14.701 22.389 5.176 -9.607 -1.536 -0.081 C22 PX2 31 PX2 C23 C23 C 0 1 N N N 15.144 23.116 6.425 -10.357 -2.807 0.323 C23 PX2 32 PX2 C24 C24 C 0 1 N N N 16.566 22.755 6.791 -11.864 -2.549 0.266 C24 PX2 33 PX2 C25 C25 C 0 1 N N N 16.647 21.356 7.382 -12.614 -3.820 0.669 C25 PX2 34 PX2 C26 C26 C 0 1 N N N 15.692 21.185 8.549 -14.121 -3.562 0.612 C26 PX2 35 PX2 C27 C27 C 0 1 N N N 14.432 20.448 8.137 -14.871 -4.833 1.016 C27 PX2 36 PX2 H1 H1 H 0 1 N N N 10.866 30.476 9.596 1.616 3.609 3.713 H1 PX2 37 PX2 H2 H2 H 0 1 N N N 10.613 29.065 6.824 -0.067 4.494 -0.574 H2 PX2 38 PX2 H3 H3 H 0 1 N N N 12.034 29.394 7.811 -1.460 3.745 0.241 H3 PX2 39 PX2 H4 H4 H 0 1 N N N 11.889 27.405 5.779 -1.397 3.271 -2.225 H4 PX2 40 PX2 H5 H5 H 0 1 N N N 13.919 26.965 7.961 1.030 3.221 -2.545 H5 PX2 41 PX2 H6 H6 H 0 1 N N N 13.914 28.549 7.189 0.349 1.644 -3.011 H6 PX2 42 PX2 H7 H7 H 0 1 N N N 13.892 28.843 4.206 3.004 -0.339 -0.180 H7 PX2 43 PX2 H8 H8 H 0 1 N N N 14.925 29.854 5.212 3.685 1.238 0.286 H8 PX2 44 PX2 H9 H9 H 0 1 N N N 15.633 28.496 2.546 4.639 -0.495 -2.038 H9 PX2 45 PX2 H10 H10 H 0 1 N N N 16.903 29.068 3.626 5.319 1.082 -1.572 H10 PX2 46 PX2 H11 H11 H 0 1 N N N 15.746 30.648 1.705 5.231 -1.410 0.190 H11 PX2 47 PX2 H12 H12 H 0 1 N N N 14.631 31.006 3.021 5.912 0.168 0.656 H12 PX2 48 PX2 H13 H13 H 0 1 N N N 16.594 31.585 4.508 7.547 0.011 -1.202 H13 PX2 49 PX2 H14 H14 H 0 1 N N N 16.406 32.644 3.113 6.866 -1.566 -1.668 H14 PX2 50 PX2 H15 H15 H 0 1 N N N 18.795 31.959 3.424 7.458 -2.480 0.559 H15 PX2 51 PX2 H16 H16 H 0 1 N N N 18.351 30.257 3.325 8.139 -0.903 1.025 H16 PX2 52 PX2 H17 H17 H 0 1 N N N 17.699 30.430 0.988 9.774 -1.059 -0.833 H17 PX2 53 PX2 H18 H18 H 0 1 N N N 19.250 31.249 1.141 9.093 -2.636 -1.299 H18 PX2 54 PX2 H19 H19 H 0 1 N N N 17.682 32.620 -0.229 9.685 -3.551 0.928 H19 PX2 55 PX2 H20 H20 H 0 1 N N N 16.469 32.595 1.049 10.366 -1.974 1.395 H20 PX2 56 PX2 H21 H21 H 0 1 N N N 17.750 34.032 2.493 12.001 -2.130 -0.463 H21 PX2 57 PX2 H22 H22 H 0 1 N N N 17.935 34.737 0.889 11.320 -3.707 -0.930 H22 PX2 58 PX2 H23 H23 H 0 1 N N N 20.106 34.531 2.217 11.912 -4.621 1.298 H23 PX2 59 PX2 H24 H24 H 0 1 N N N 19.949 32.778 2.159 12.593 -3.044 1.764 H24 PX2 60 PX2 H25 H25 H 0 1 N N N 20.730 34.698 -0.015 14.228 -3.200 -0.094 H25 PX2 61 PX2 H26 H26 H 0 1 N N N 19.586 33.468 -0.546 13.547 -4.778 -0.560 H26 PX2 62 PX2 H27 H27 H 0 1 N N N 21.961 32.718 -0.803 14.820 -4.115 2.133 H27 PX2 63 PX2 H28 H28 H 0 1 N N N 21.049 31.655 0.339 14.140 -5.692 1.667 H28 PX2 64 PX2 H29 H29 H 0 1 N N N 22.200 32.892 0.980 15.579 -5.062 0.832 H29 PX2 65 PX2 H30 H30 H 0 1 N N N 10.019 25.683 4.462 -3.328 -0.573 -1.403 H30 PX2 66 PX2 H31 H31 H 0 1 N N N 11.523 26.546 4.764 -3.303 -0.048 0.297 H31 PX2 67 PX2 H32 H32 H 0 1 N N N 11.430 24.546 2.967 -5.349 1.298 -0.088 H32 PX2 68 PX2 H33 H33 H 0 1 N N N 11.586 23.499 4.371 -5.374 0.773 -1.788 H33 PX2 69 PX2 H34 H34 H 0 1 N N N 13.537 25.798 3.677 -5.585 -1.587 -1.057 H34 PX2 70 PX2 H35 H35 H 0 1 N N N 13.697 24.727 5.066 -5.560 -1.062 0.644 H35 PX2 71 PX2 H36 H36 H 0 1 N N N 14.467 24.261 2.251 -7.606 0.285 0.259 H36 PX2 72 PX2 H37 H37 H 0 1 N N N 13.364 22.990 2.774 -7.632 -0.240 -1.442 H37 PX2 73 PX2 H38 H38 H 0 1 N N N 15.730 22.358 3.268 -7.843 -2.600 -0.710 H38 PX2 74 PX2 H39 H39 H 0 1 N N N 15.982 23.835 4.193 -7.817 -2.075 0.991 H39 PX2 75 PX2 H40 H40 H 0 1 N N N 15.059 21.338 5.204 -9.864 -0.729 0.605 H40 PX2 76 PX2 H41 H41 H 0 1 N N N 13.593 22.314 5.155 -9.889 -1.254 -1.095 H41 PX2 77 PX2 H42 H42 H 0 1 N N N 15.052 24.211 6.280 -10.100 -3.613 -0.363 H42 PX2 78 PX2 H43 H43 H 0 1 N N N 14.459 22.880 7.267 -10.075 -3.088 1.337 H43 PX2 79 PX2 H44 H44 H 0 1 N N N 16.973 23.499 7.510 -12.121 -1.742 0.952 H44 PX2 80 PX2 H45 H45 H 0 1 N N N 17.219 22.832 5.897 -12.146 -2.267 -0.749 H45 PX2 81 PX2 H46 H46 H 0 1 N N N 16.429 20.600 6.600 -12.357 -4.627 -0.017 H46 PX2 82 PX2 H47 H47 H 0 1 N N N 17.686 21.143 7.709 -12.332 -4.102 1.684 H47 PX2 83 PX2 H48 H48 H 0 1 N N N 15.430 22.177 8.973 -14.378 -2.756 1.299 H48 PX2 84 PX2 H49 H49 H 0 1 N N N 16.195 20.642 9.377 -14.404 -3.281 -0.402 H49 PX2 85 PX2 H50 H50 H 0 1 N N N 14.376 19.470 8.660 -15.945 -4.650 0.975 H50 PX2 86 PX2 H51 H51 H 0 1 N N N 14.436 20.270 7.042 -14.614 -5.640 0.330 H51 PX2 87 PX2 H52 H52 H 0 1 N N N 13.538 21.049 8.402 -14.589 -5.115 2.030 H52 PX2 88 # 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 PX2 O1 P1 SING N N 1 PX2 O2 P1 DOUB N N 2 PX2 P1 O3 SING N N 3 PX2 P1 O4 SING N N 4 PX2 O3 H1 SING N N 5 PX2 O4 C1 SING N N 6 PX2 C1 C2 SING N N 7 PX2 C1 H2 SING N N 8 PX2 C1 H3 SING N N 9 PX2 C2 C3 SING N N 10 PX2 C2 O7 SING N N 11 PX2 C2 H4 SING N N 12 PX2 C3 O5 SING N N 13 PX2 C3 H5 SING N N 14 PX2 C3 H6 SING N N 15 PX2 O5 C4 SING N N 16 PX2 C4 O6 DOUB N N 17 PX2 C4 C5 SING N N 18 PX2 C5 C6 SING N N 19 PX2 C5 H7 SING N N 20 PX2 C5 H8 SING N N 21 PX2 C6 C7 SING N N 22 PX2 C6 H9 SING N N 23 PX2 C6 H10 SING N N 24 PX2 C7 C8 SING N N 25 PX2 C7 H11 SING N N 26 PX2 C7 H12 SING N N 27 PX2 C8 C9 SING N N 28 PX2 C8 H13 SING N N 29 PX2 C8 H14 SING N N 30 PX2 C9 C10 SING N N 31 PX2 C9 H15 SING N N 32 PX2 C9 H16 SING N N 33 PX2 C10 C11 SING N N 34 PX2 C10 H17 SING N N 35 PX2 C10 H18 SING N N 36 PX2 C11 C12 SING N N 37 PX2 C11 H19 SING N N 38 PX2 C11 H20 SING N N 39 PX2 C12 C13 SING N N 40 PX2 C12 H21 SING N N 41 PX2 C12 H22 SING N N 42 PX2 C13 C14 SING N N 43 PX2 C13 H23 SING N N 44 PX2 C13 H24 SING N N 45 PX2 C14 C15 SING N N 46 PX2 C14 H25 SING N N 47 PX2 C14 H26 SING N N 48 PX2 C15 H27 SING N N 49 PX2 C15 H28 SING N N 50 PX2 C15 H29 SING N N 51 PX2 O7 C16 SING N N 52 PX2 C16 O8 DOUB N N 53 PX2 C16 C17 SING N N 54 PX2 C17 C18 SING N N 55 PX2 C17 H30 SING N N 56 PX2 C17 H31 SING N N 57 PX2 C18 C19 SING N N 58 PX2 C18 H32 SING N N 59 PX2 C18 H33 SING N N 60 PX2 C19 C20 SING N N 61 PX2 C19 H34 SING N N 62 PX2 C19 H35 SING N N 63 PX2 C20 C21 SING N N 64 PX2 C20 H36 SING N N 65 PX2 C20 H37 SING N N 66 PX2 C21 C22 SING N N 67 PX2 C21 H38 SING N N 68 PX2 C21 H39 SING N N 69 PX2 C22 C23 SING N N 70 PX2 C22 H40 SING N N 71 PX2 C22 H41 SING N N 72 PX2 C23 C24 SING N N 73 PX2 C23 H42 SING N N 74 PX2 C23 H43 SING N N 75 PX2 C24 C25 SING N N 76 PX2 C24 H44 SING N N 77 PX2 C24 H45 SING N N 78 PX2 C25 C26 SING N N 79 PX2 C25 H46 SING N N 80 PX2 C25 H47 SING N N 81 PX2 C26 C27 SING N N 82 PX2 C26 H48 SING N N 83 PX2 C26 H49 SING N N 84 PX2 C27 H50 SING N N 85 PX2 C27 H51 SING N N 86 PX2 C27 H52 SING N N 87 # 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 PX2 SMILES ACDLabs 10.04 "O=P([O-])(O)OCC(OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC" PX2 SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCC(=O)OC[C@H](CO[P](O)([O-])=O)OC(=O)CCCCCCCCCCC" PX2 SMILES CACTVS 3.341 "CCCCCCCCCCCC(=O)OC[CH](CO[P](O)([O-])=O)OC(=O)CCCCCCCCCCC" PX2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)[O-])OC(=O)CCCCCCCCCCC" PX2 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCC(=O)OCC(COP(=O)(O)[O-])OC(=O)CCCCCCCCCCC" PX2 InChI InChI 1.03 "InChI=1S/C27H53O8P/c1-3-5-7-9-11-13-15-17-19-21-26(28)33-23-25(24-34-36(30,31)32)35-27(29)22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H2,30,31,32)/p-1/t25-/m1/s1" PX2 InChIKey InChI 1.03 OKLASJZQBDJAPH-RUZDIDTESA-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 PX2 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2,3-bis(dodecanoyloxy)propyl hydrogen phosphate" PX2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-2,3-di(dodecanoyloxy)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 PX2 "Create component" 2004-08-02 RCSB PX2 "Modify descriptor" 2011-06-04 RCSB #