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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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/fC28H57NO8P/h32H/q+1 
P1O InChIKey         InChI                1.02b MLKLDGSYMHFAOC-MXUQNMMCDZ                                                                                                                                                          
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                                                                                                                         
# 
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                           
# 
