data_P1O # _chem_comp.id P1O _chem_comp.name 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H57 N O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2004-07-27 _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 566.728 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P1O _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 1TAK _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 P1O O1 O1 O 0 1 N N N 10.960 27.942 11.448 1.069 -3.924 1.568 O1 P1O 1 P1O O2 O2 O 0 1 N N N 11.944 30.037 10.340 -0.970 -3.802 0.085 O2 P1O 2 P1O P1 P1 P 0 1 N N R 11.613 28.598 10.303 0.272 -3.085 0.449 P1 P1O 3 P1O O3 O3 O 0 1 N N N 10.722 28.357 9.003 1.198 -2.920 -0.858 O3 P1O 4 P1O C1 C1 C 0 1 N N N 10.431 29.426 8.117 1.394 -4.230 -1.394 C1 P1O 5 P1O C2 C2 C 0 1 N N N 8.981 29.372 7.551 2.271 -4.143 -2.645 C2 P1O 6 P1O N1 N1 N 1 1 N N N 8.801 28.716 6.201 3.622 -3.707 -2.266 N1 P1O 7 P1O C3 C3 C 0 1 N N N 9.447 27.368 6.155 4.152 -4.599 -1.227 C3 P1O 8 P1O C4 C4 C 0 1 N N N 9.450 29.583 5.174 4.498 -3.752 -3.444 C4 P1O 9 P1O C5 C5 C 0 1 N N N 7.354 28.588 5.855 3.565 -2.333 -1.750 C5 P1O 10 P1O O4 O4 O 0 1 N N N 12.950 27.785 9.953 -0.099 -1.631 1.031 O4 P1O 11 P1O C6 C6 C 0 1 N N N 12.916 26.432 9.530 -1.011 -1.839 2.111 C6 P1O 12 P1O C7 C7 C 0 1 N N R 12.770 26.248 7.998 -1.406 -0.488 2.712 C7 P1O 13 P1O C8 C8 C 0 1 N N N 13.296 27.463 7.218 -0.145 0.277 3.119 C8 P1O 14 P1O O5 O5 O 0 1 N N N 14.170 27.079 6.168 0.742 0.390 1.975 O5 P1O 15 P1O C9 C9 C 0 1 N N N 14.555 26.593 4.959 1.917 1.027 2.097 C9 P1O 16 P1O O6 O6 O 0 1 N N N 15.375 26.227 5.834 2.237 1.507 3.159 O6 P1O 17 P1O C10 C10 C 0 1 N N N 15.031 27.559 3.870 2.838 1.144 0.910 C10 P1O 18 P1O C11 C11 C 0 1 N N N 16.522 27.926 3.984 4.099 1.909 1.316 C11 P1O 19 P1O C12 C12 C 0 1 N N N 16.780 29.444 4.122 5.034 2.028 0.111 C12 P1O 20 P1O C13 C13 C 0 1 N N N 16.540 30.239 2.822 6.295 2.794 0.517 C13 P1O 21 P1O C14 C14 C 0 1 N N N 17.782 30.358 1.916 7.230 2.912 -0.688 C14 P1O 22 P1O C15 C15 C 0 1 N N N 17.531 31.309 0.728 8.491 3.678 -0.282 C15 P1O 23 P1O C16 C16 C 0 1 N N N 16.957 32.686 1.123 9.426 3.797 -1.487 C16 P1O 24 P1O C17 C17 C 0 1 N N N 17.768 33.500 2.154 10.687 4.562 -1.081 C17 P1O 25 P1O C18 C18 C 0 1 N N N 19.273 33.565 1.859 11.622 4.681 -2.286 C18 P1O 26 P1O O7 O7 O 0 1 N N N 13.414 25.058 7.552 -2.144 0.283 1.728 O7 P1O 27 P1O C19 C19 C 0 1 N N N 14.013 23.911 7.966 -3.481 0.177 1.658 C19 P1O 28 P1O O8 O8 O 0 1 N N N 14.031 24.132 6.732 -4.069 -0.559 2.413 O8 P1O 29 P1O C20 C20 C 0 1 N N N 14.445 22.526 8.451 -4.247 0.978 0.636 C20 P1O 30 P1O C21 C21 C 0 1 N N N 13.429 21.424 8.102 -5.741 0.675 0.767 C21 P1O 31 P1O C22 C22 C 0 1 N N N 13.501 20.966 6.628 -6.519 1.488 -0.270 C22 P1O 32 P1O C23 C23 C 0 1 N N N 12.591 19.763 6.301 -8.013 1.185 -0.138 C23 P1O 33 P1O C24 C24 C 0 1 N N N 11.364 20.138 5.441 -8.791 1.998 -1.176 C24 P1O 34 P1O C25 C25 C 0 1 N N N 11.731 20.325 3.958 -10.285 1.695 -1.044 C25 P1O 35 P1O C26 C26 C 0 1 N N N 13.028 19.604 3.529 -11.063 2.508 -2.081 C26 P1O 36 P1O C27 C27 C 0 1 N N N 14.349 20.363 3.781 -12.557 2.205 -1.950 C27 P1O 37 P1O C28 C28 C 0 1 N N N 15.331 20.336 2.600 -13.335 3.018 -2.987 C28 P1O 38 P1O H1P H1P H 0 1 N N N 10.747 27.017 11.424 1.869 -3.424 1.776 H1P P1O 39 P1O H1 H1 H 0 1 N N N 11.141 29.450 7.291 1.884 -4.857 -0.649 H1 P1O 40 P1O H2 H2 H 0 1 N N N 10.543 30.354 8.678 0.429 -4.663 -1.656 H2 P1O 41 P1O H3 H3 H 0 1 N N N 8.613 30.399 7.503 2.325 -5.123 -3.119 H3 P1O 42 P1O H4 H4 H 0 1 N N N 8.361 28.845 8.279 1.839 -3.426 -3.342 H4 P1O 43 P1O H5 H5 H 0 1 N N N 10.391 27.381 6.704 4.193 -5.619 -1.610 H5 P1O 44 P1O H6 H6 H 0 1 N N N 9.648 27.075 5.123 5.154 -4.275 -0.947 H6 P1O 45 P1O H7 H7 H 0 1 N N N 8.795 26.617 6.603 3.501 -4.566 -0.353 H7 P1O 46 P1O H8 H8 H 0 1 N N N 8.966 29.455 4.203 5.501 -3.428 -3.164 H8 P1O 47 P1O H9 H9 H 0 1 N N N 10.506 29.325 5.069 4.540 -4.771 -3.828 H9 P1O 48 P1O H10 H10 H 0 1 N N N 9.378 30.636 5.457 4.105 -3.089 -4.216 H10 P1O 49 P1O H11 H11 H 0 1 N N N 7.231 28.392 4.787 3.080 -2.331 -0.774 H11 P1O 50 P1O H12 H12 H 0 1 N N N 6.820 29.509 6.093 4.577 -1.939 -1.653 H12 P1O 51 P1O H13 H13 H 0 1 N N N 6.900 27.768 6.412 2.997 -1.708 -2.439 H13 P1O 52 P1O H14 H14 H 0 1 N N N 13.806 25.901 9.873 -0.536 -2.452 2.876 H14 P1O 53 P1O H15 H15 H 0 1 N N N 12.062 25.971 10.023 -1.902 -2.346 1.741 H15 P1O 54 P1O H16 H16 H 0 1 N N N 11.709 26.150 7.773 -2.031 -0.650 3.590 H16 P1O 55 P1O H17 H17 H 0 1 N N N 13.829 28.129 7.898 0.363 -0.259 3.921 H17 P1O 56 P1O H18 H18 H 0 1 N N N 12.452 28.007 6.791 -0.420 1.274 3.465 H18 P1O 57 P1O H19 H19 H 0 1 N N N 14.868 27.078 2.906 2.331 1.680 0.108 H19 P1O 58 P1O H20 H20 H 0 1 N N N 14.428 28.470 3.889 3.114 0.148 0.564 H20 P1O 59 P1O H21 H21 H 0 1 N N N 17.020 27.568 3.081 4.607 1.374 2.118 H21 P1O 60 P1O H22 H22 H 0 1 N N N 16.956 27.400 4.836 3.824 2.906 1.662 H22 P1O 61 P1O H23 H23 H 0 1 N N N 16.106 29.842 4.882 4.527 2.564 -0.691 H23 P1O 62 P1O H24 H24 H 0 1 N N N 17.804 29.611 4.463 5.309 1.032 -0.235 H24 P1O 63 P1O H25 H25 H 0 1 N N N 16.215 31.243 3.098 6.803 2.258 1.319 H25 P1O 64 P1O H26 H26 H 0 1 N N N 15.726 29.768 2.266 6.020 3.790 0.863 H26 P1O 65 P1O H27 H27 H 0 1 N N N 18.615 30.736 2.510 6.722 3.448 -1.490 H27 P1O 66 P1O H28 H28 H 0 1 N N N 18.043 29.372 1.534 7.505 1.916 -1.034 H28 P1O 67 P1O H29 H29 H 0 1 N N N 16.819 30.835 0.048 8.999 3.142 0.520 H29 P1O 68 P1O H30 H30 H 0 1 N N N 18.461 31.452 0.177 8.216 4.674 0.064 H30 P1O 69 P1O H31 H31 H 0 1 N N N 16.852 33.285 0.216 8.918 4.332 -2.289 H31 P1O 70 P1O H32 H32 H 0 1 N N N 15.952 32.537 1.521 9.701 2.800 -1.833 H32 P1O 71 P1O H33 H33 H 0 1 N N N 17.618 33.088 3.153 11.195 4.026 -0.279 H33 P1O 72 P1O H34 H34 H 0 1 N N N 17.378 34.519 2.162 10.412 5.558 -0.735 H34 P1O 73 P1O H35 H35 H 0 1 N N N 19.458 33.431 0.794 12.520 5.226 -1.997 H35 P1O 74 P1O H36 H36 H 0 1 N N N 19.784 32.772 2.404 11.897 3.685 -2.632 H36 P1O 75 P1O H37 H37 H 0 1 N N N 19.677 34.528 2.178 11.114 5.217 -3.088 H37 P1O 76 P1O H38 H38 H 0 1 N N N 15.401 22.285 7.982 -4.075 2.041 0.804 H38 P1O 77 P1O H39 H39 H 0 1 N N N 14.601 22.538 9.534 -3.908 0.709 -0.364 H39 P1O 78 P1O H40 H40 H 0 1 N N N 12.434 21.815 8.310 -5.912 -0.388 0.599 H40 P1O 79 P1O H41 H41 H 0 1 N N N 13.594 20.567 8.756 -6.079 0.944 1.768 H41 P1O 80 P1O H42 H42 H 0 1 N N N 13.245 21.799 5.972 -6.347 2.551 -0.102 H42 P1O 81 P1O H43 H43 H 0 1 N N N 14.529 20.675 6.405 -6.180 1.219 -1.270 H43 P1O 82 P1O H44 H44 H 0 1 N N N 12.262 19.296 7.231 -8.184 0.122 -0.307 H44 P1O 83 P1O H45 H45 H 0 1 N N N 13.187 19.031 5.753 -8.351 1.454 0.862 H45 P1O 84 P1O H46 H46 H 0 1 N N N 10.617 19.349 5.524 -8.619 3.061 -1.007 H46 P1O 85 P1O H47 H47 H 0 1 N N N 10.935 21.067 5.823 -8.452 1.729 -2.176 H47 P1O 86 P1O H48 H48 H 0 1 N N N 11.826 21.389 3.746 -10.456 0.632 -1.212 H48 P1O 87 P1O H49 H49 H 0 1 N N N 10.916 19.938 3.342 -10.623 1.964 -0.044 H49 P1O 88 P1O H50 H50 H 0 1 N N N 13.080 18.649 4.056 -10.891 3.571 -1.913 H50 P1O 89 P1O H51 H51 H 0 1 N N N 12.956 19.380 2.463 -10.724 2.239 -3.082 H51 P1O 90 P1O H52 H52 H 0 1 N N N 14.842 19.907 4.642 -12.728 1.142 -2.118 H52 P1O 91 P1O H53 H53 H 0 1 N N N 14.135 21.399 4.044 -12.895 2.474 -0.949 H53 P1O 92 P1O H54 H54 H 0 1 N N N 15.734 21.334 2.425 -13.163 4.081 -2.819 H54 P1O 93 P1O H55 H55 H 0 1 N N N 14.807 20.005 1.701 -12.996 2.749 -3.988 H55 P1O 94 P1O H56 H56 H 0 1 N N N 16.148 19.642 2.801 -14.399 2.802 -2.894 H56 P1O 95 # 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 P1O O1 P1 SING N N 1 P1O O1 H1P SING N N 2 P1O O2 P1 DOUB N N 3 P1O P1 O3 SING N N 4 P1O P1 O4 SING N N 5 P1O O3 C1 SING N N 6 P1O C1 C2 SING N N 7 P1O C1 H1 SING N N 8 P1O C1 H2 SING N N 9 P1O C2 N1 SING N N 10 P1O C2 H3 SING N N 11 P1O C2 H4 SING N N 12 P1O N1 C3 SING N N 13 P1O N1 C4 SING N N 14 P1O N1 C5 SING N N 15 P1O C3 H5 SING N N 16 P1O C3 H6 SING N N 17 P1O C3 H7 SING N N 18 P1O C4 H8 SING N N 19 P1O C4 H9 SING N N 20 P1O C4 H10 SING N N 21 P1O C5 H11 SING N N 22 P1O C5 H12 SING N N 23 P1O C5 H13 SING N N 24 P1O O4 C6 SING N N 25 P1O C6 C7 SING N N 26 P1O C6 H14 SING N N 27 P1O C6 H15 SING N N 28 P1O C7 C8 SING N N 29 P1O C7 O7 SING N N 30 P1O C7 H16 SING N N 31 P1O C8 O5 SING N N 32 P1O C8 H17 SING N N 33 P1O C8 H18 SING N N 34 P1O O5 C9 SING N N 35 P1O C9 O6 DOUB N N 36 P1O C9 C10 SING N N 37 P1O C10 C11 SING N N 38 P1O C10 H19 SING N N 39 P1O C10 H20 SING N N 40 P1O C11 C12 SING N N 41 P1O C11 H21 SING N N 42 P1O C11 H22 SING N N 43 P1O C12 C13 SING N N 44 P1O C12 H23 SING N N 45 P1O C12 H24 SING N N 46 P1O C13 C14 SING N N 47 P1O C13 H25 SING N N 48 P1O C13 H26 SING N N 49 P1O C14 C15 SING N N 50 P1O C14 H27 SING N N 51 P1O C14 H28 SING N N 52 P1O C15 C16 SING N N 53 P1O C15 H29 SING N N 54 P1O C15 H30 SING N N 55 P1O C16 C17 SING N N 56 P1O C16 H31 SING N N 57 P1O C16 H32 SING N N 58 P1O C17 C18 SING N N 59 P1O C17 H33 SING N N 60 P1O C17 H34 SING N N 61 P1O C18 H35 SING N N 62 P1O C18 H36 SING N N 63 P1O C18 H37 SING N N 64 P1O O7 C19 SING N N 65 P1O C19 O8 DOUB N N 66 P1O C19 C20 SING N N 67 P1O C20 C21 SING N N 68 P1O C20 H38 SING N N 69 P1O C20 H39 SING N N 70 P1O C21 C22 SING N N 71 P1O C21 H40 SING N N 72 P1O C21 H41 SING N N 73 P1O C22 C23 SING N N 74 P1O C22 H42 SING N N 75 P1O C22 H43 SING N N 76 P1O C23 C24 SING N N 77 P1O C23 H44 SING N N 78 P1O C23 H45 SING N N 79 P1O C24 C25 SING N N 80 P1O C24 H46 SING N N 81 P1O C24 H47 SING N N 82 P1O C25 C26 SING N N 83 P1O C25 H48 SING N N 84 P1O C25 H49 SING N N 85 P1O C26 C27 SING N N 86 P1O C26 H50 SING N N 87 P1O C26 H51 SING N N 88 P1O C27 C28 SING N N 89 P1O C27 H52 SING N N 90 P1O C27 H53 SING N N 91 P1O C28 H54 SING N N 92 P1O C28 H55 SING N N 93 P1O C28 H56 SING N N 94 # 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 P1O SMILES ACDLabs 10.04 "O=C(OC(COP(=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCC)CCCCCCCCC" P1O SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC" P1O SMILES CACTVS 3.341 "CCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC" P1O SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC" P1O SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC" P1O InChI InChI 1.03 "InChI=1S/C28H56NO8P/c1-6-8-10-12-14-16-18-20-27(30)34-24-26(25-36-38(32,33)35-23-22-29(3,4)5)37-28(31)21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3/p+1/t26-/m1/s1" P1O InChIKey InChI 1.03 MLKLDGSYMHFAOC-AREMUKBSSA-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 P1O "SYSTEMATIC NAME" ACDLabs 10.04 "(4R,7R)-7-(decanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphanonadecan-1-aminium 4-oxide" P1O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[(2R)-2,3-di(decanoyloxy)propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P1O "Create component" 2004-07-27 RCSB P1O "Modify descriptor" 2011-06-04 RCSB #