data_PS1
# 
_chem_comp.id                                    PS1 
_chem_comp.name                                  1,2-DIDECANOYL-SN-GLYCERO-3-[PHOSPHO-L-SERINE] 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H49 N O10 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                    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                        566.642 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PS1 
_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        1TB1 
_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 
PS1 O1  O1  O -1 1 N N N 11.623 29.573 9.739  -0.870  -3.544 0.888  O1  PS1 1  
PS1 O2  O2  O 0  1 N N N 10.580 27.784 10.547 1.194   -3.333 2.323  O2  PS1 2  
PS1 P1  P1  P 0  1 N N N 11.766 28.007 9.524  0.429   -2.741 1.118  P1  PS1 3  
PS1 O3  O3  O 0  1 N N N 13.176 27.430 10.012 1.353   -2.826 -0.198 O3  PS1 4  
PS1 C1  C1  C 0  1 N N N 13.208 26.254 10.812 1.545   -4.214 -0.479 C1  PS1 5  
PS1 C2  C2  C 0  1 N N S 13.827 26.554 12.183 2.419   -4.366 -1.725 C2  PS1 6  
PS1 C3  C3  C 0  1 N N N 13.238 27.804 12.802 2.723   -5.825 -1.950 C3  PS1 7  
PS1 O4  O4  O 0  1 N N N 12.077 28.139 12.782 2.096   -6.453 -2.771 O4  PS1 8  
PS1 O5  O5  O 0  1 N N N 14.179 28.542 13.403 3.690   -6.427 -1.240 O5  PS1 9  
PS1 N1  N1  N 0  1 N N N 13.616 25.409 13.041 1.707   -3.828 -2.891 N1  PS1 10 
PS1 O6  O6  O 0  1 N N N 11.449 27.503 8.043  0.063   -1.202 1.418  O6  PS1 11 
PS1 C4  C4  C 0  1 N N N 12.543 27.259 7.164  -0.848  -1.202 2.519  C4  PS1 12 
PS1 C5  C5  C 0  1 N N R 12.883 25.764 7.251  -1.238  0.238  2.857  C5  PS1 13 
PS1 C6  C6  C 0  1 N N N 11.820 24.772 6.749  0.025   1.063  3.111  C6  PS1 14 
PS1 O7  O7  O 0  1 N N N 12.034 24.509 5.381  0.911   0.957  1.965  O7  PS1 15 
PS1 C7  C7  C 0  1 N N N 11.533 23.503 4.644  2.087   1.602  1.964  C7  PS1 16 
PS1 O8  O8  O 0  1 N N N 11.715 23.475 3.449  2.410   2.272  2.916  O8  PS1 17 
PS1 C8  C8  C 0  1 N N N 10.773 22.437 5.420  3.006   1.492  0.774  C8  PS1 18 
PS1 C9  C9  C 0  1 N N N 11.294 21.008 5.188  4.270   2.317  1.028  C9  PS1 19 
PS1 C10 C10 C 0  1 N N N 12.030 20.403 6.394  5.202   2.205  -0.180 C10 PS1 20 
PS1 C11 C11 C 0  1 N N N 12.859 21.434 7.183  6.466   3.030  0.073  C11 PS1 21 
PS1 C12 C12 C 0  1 N N N 14.039 20.815 7.949  7.399   2.918  -1.134 C12 PS1 22 
PS1 C13 C13 C 0  1 N N N 15.125 21.849 8.279  8.662   3.742  -0.881 C13 PS1 23 
PS1 C14 C14 C 0  1 N N N 16.244 21.908 7.224  9.595   3.631  -2.089 C14 PS1 24 
PS1 C15 C15 C 0  1 N N N 15.785 22.195 5.781  10.859  4.455  -1.835 C15 PS1 25 
PS1 C16 C16 C 0  1 N N N 15.506 20.929 4.949  11.791  4.343  -3.043 C16 PS1 26 
PS1 O9  O9  O 0  1 N N N 14.194 25.459 6.819  -1.977  0.813  1.747  O9  PS1 27 
PS1 C17 C17 C 0  1 N N N 14.963 25.939 5.821  -3.313  0.700  1.700  C17 PS1 28 
PS1 O10 O10 O 0  1 N N N 16.076 25.497 5.640  -3.902  0.120  2.581  O10 PS1 29 
PS1 C18 C18 C 0  1 N N N 14.413 27.039 4.931  -4.080  1.296  0.548  C18 PS1 30 
PS1 C19 C19 C 0  1 N N N 14.808 28.454 5.384  -5.574  1.028  0.736  C19 PS1 31 
PS1 C20 C20 C 0  1 N N N 15.282 29.367 4.241  -6.352  1.634  -0.434 C20 PS1 32 
PS1 C21 C21 C 0  1 N N N 14.472 30.672 4.127  -7.847  1.365  -0.246 C21 PS1 33 
PS1 C22 C22 C 0  1 N N N 13.069 30.479 3.530  -8.625  1.971  -1.416 C22 PS1 34 
PS1 C23 C23 C 0  1 N N N 12.927 31.133 2.146  -10.119 1.702  -1.228 C23 PS1 35 
PS1 C24 C24 C 0  1 N N N 12.074 32.414 2.156  -10.898 2.308  -2.398 C24 PS1 36 
PS1 C25 C25 C 0  1 N N N 12.837 33.718 2.457  -12.392 2.040  -2.210 C25 PS1 37 
PS1 C26 C26 C 0  1 N N N 12.073 34.754 3.300  -13.170 2.645  -3.379 C26 PS1 38 
PS1 H1  H1  H 0  1 N N N 12.175 25.858 10.899 2.035   -4.692 0.370  H1  PS1 39 
PS1 H2  H2  H 0  1 N N N 13.771 25.470 10.264 0.578   -4.687 -0.653 H2  PS1 40 
PS1 H3  H3  H 0  1 N N N 14.914 26.699 12.104 3.351   -3.819 -1.584 H3  PS1 41 
PS1 H4  H4  H 0  1 N N N 14.570 28.174 14.209 3.885   -7.363 -1.384 H4  PS1 42 
PS1 H5  H5  H 0  1 N N N 14.495 25.074 13.423 2.271   -4.042 -3.700 H5  PS1 43 
PS1 H6  H6  H 0  1 N N N 13.069 25.700 13.849 0.855   -4.362 -2.983 H6  PS1 44 
PS1 H7  H7  H 0  1 N N N 12.267 27.574 6.137  -0.372  -1.662 3.385  H7  PS1 45 
PS1 H8  H8  H 0  1 N N N 13.396 27.909 7.447  -1.741  -1.767 2.252  H8  PS1 46 
PS1 H9  H9  H 0  1 N N N 12.977 25.554 8.326  -1.862  0.246  3.751  H9  PS1 47 
PS1 H10 H10 H 0  1 N N N 10.787 25.157 6.878  0.533   0.686  3.998  H10 PS1 48 
PS1 H11 H11 H 0  1 N N N 11.841 23.810 7.302  -0.247  2.107  3.264  H11 PS1 49 
PS1 H12 H12 H 0  1 N N N 10.814 22.680 6.502  2.498   1.869  -0.113 H12 PS1 50 
PS1 H13 H13 H 0  1 N N N 9.698  22.493 5.152  3.278   0.448  0.621  H13 PS1 51 
PS1 H14 H14 H 0  1 N N N 11.968 21.002 4.306  4.778   1.940  1.915  H14 PS1 52 
PS1 H15 H15 H 0  1 N N N 10.446 20.349 4.908  3.997   3.361  1.181  H15 PS1 53 
PS1 H16 H16 H 0  1 N N N 11.297 19.918 7.069  4.694   2.582  -1.068 H16 PS1 54 
PS1 H17 H17 H 0  1 N N N 12.690 19.581 6.049  5.475   1.161  -0.333 H17 PS1 55 
PS1 H18 H18 H 0  1 N N N 12.198 21.973 7.894  6.974   2.653  0.961  H18 PS1 56 
PS1 H19 H19 H 0  1 N N N 13.235 22.215 6.491  6.194   4.074  0.227  H19 PS1 57 
PS1 H20 H20 H 0  1 N N N 13.674 20.342 8.884  6.891   3.295  -2.022 H20 PS1 58 
PS1 H21 H21 H 0  1 N N N 14.477 19.984 7.358  7.671   1.874  -1.288 H21 PS1 59 
PS1 H22 H22 H 0  1 N N N 15.564 21.625 9.274  9.170   3.365  0.007  H22 PS1 60 
PS1 H23 H23 H 0  1 N N N 14.663 22.853 8.389  8.390   4.787  -0.728 H23 PS1 61 
PS1 H24 H24 H 0  1 N N N 16.983 22.680 7.526  9.087   4.008  -2.976 H24 PS1 62 
PS1 H25 H25 H 0  1 N N N 16.804 20.951 7.242  9.867   2.586  -2.242 H25 PS1 63 
PS1 H26 H26 H 0  1 N N N 16.555 22.810 5.268  11.367  4.078  -0.948 H26 PS1 64 
PS1 H27 H27 H 0  1 N N N 14.876 22.830 5.804  10.586  5.499  -1.682 H27 PS1 65 
PS1 H28 H28 H 0  1 N N N 15.305 20.069 5.623  12.692  4.931  -2.862 H28 PS1 66 
PS1 H29 H29 H 0  1 N N N 16.385 20.690 4.314  12.064  3.299  -3.196 H29 PS1 67 
PS1 H30 H30 H 0  1 N N N 14.623 21.090 4.296  11.283  4.721  -3.930 H30 PS1 68 
PS1 H31 H31 H 0  1 N N N 14.755 26.869 3.889  -3.905  2.372  0.513  H31 PS1 69 
PS1 H32 H32 H 0  1 N N N 13.307 26.952 4.888  -3.744  0.844  -0.385 H32 PS1 70 
PS1 H33 H33 H 0  1 N N N 15.604 28.385 6.153  -5.749  -0.047 0.770  H33 PS1 71 
PS1 H34 H34 H 0  1 N N N 13.947 28.928 5.901  -5.910  1.481  1.669  H34 PS1 72 
PS1 H35 H35 H 0  1 N N N 16.356 29.606 4.381  -6.178  2.709  -0.469 H35 PS1 73 
PS1 H36 H36 H 0  1 N N N 15.234 28.814 3.280  -6.017  1.181  -1.367 H36 PS1 74 
PS1 H37 H37 H 0  1 N N N 15.037 31.405 3.514  -8.021  0.290  -0.212 H37 PS1 75 
PS1 H38 H38 H 0  1 N N N 14.384 31.141 5.130  -8.183  1.818  0.687  H38 PS1 76 
PS1 H39 H39 H 0  1 N N N 12.836 29.396 3.459  -8.451  3.046  -1.450 H39 PS1 77 
PS1 H40 H40 H 0  1 N N N 12.304 30.893 4.221  -8.289  1.518  -2.349 H40 PS1 78 
PS1 H41 H41 H 0  1 N N N 12.491 30.400 1.434  -10.294 0.627  -1.193 H41 PS1 79 
PS1 H42 H42 H 0  1 N N N 13.935 31.360 1.740  -10.455 2.155  -0.295 H42 PS1 80 
PS1 H43 H43 H 0  1 N N N 11.563 32.513 1.176  -10.723 3.384  -2.432 H43 PS1 81 
PS1 H44 H44 H 0  1 N N N 11.257 32.296 2.896  -10.562 1.855  -3.331 H44 PS1 82 
PS1 H45 H45 H 0  1 N N N 13.141 34.188 1.497  -12.567 0.964  -2.175 H45 PS1 83 
PS1 H46 H46 H 0  1 N N N 13.790 33.469 2.969  -12.728 2.492  -1.277 H46 PS1 84 
PS1 H47 H47 H 0  1 N N N 11.178 34.287 3.758  -14.235 2.454  -3.245 H47 PS1 85 
PS1 H48 H48 H 0  1 N N N 11.750 35.601 2.659  -12.996 3.721  -3.414 H48 PS1 86 
PS1 H49 H49 H 0  1 N N N 12.729 35.144 4.108  -12.834 2.193  -4.312 H49 PS1 87 
# 
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 
PS1 O1  P1  SING N N 1  
PS1 O2  P1  DOUB N N 2  
PS1 P1  O3  SING N N 3  
PS1 P1  O6  SING N N 4  
PS1 O3  C1  SING N N 5  
PS1 C1  C2  SING N N 6  
PS1 C1  H1  SING N N 7  
PS1 C1  H2  SING N N 8  
PS1 C2  C3  SING N N 9  
PS1 C2  N1  SING N N 10 
PS1 C2  H3  SING N N 11 
PS1 C3  O4  DOUB N N 12 
PS1 C3  O5  SING N N 13 
PS1 O5  H4  SING N N 14 
PS1 N1  H5  SING N N 15 
PS1 N1  H6  SING N N 16 
PS1 O6  C4  SING N N 17 
PS1 C4  C5  SING N N 18 
PS1 C4  H7  SING N N 19 
PS1 C4  H8  SING N N 20 
PS1 C5  C6  SING N N 21 
PS1 C5  O9  SING N N 22 
PS1 C5  H9  SING N N 23 
PS1 C6  O7  SING N N 24 
PS1 C6  H10 SING N N 25 
PS1 C6  H11 SING N N 26 
PS1 O7  C7  SING N N 27 
PS1 C7  O8  DOUB N N 28 
PS1 C7  C8  SING N N 29 
PS1 C8  C9  SING N N 30 
PS1 C8  H12 SING N N 31 
PS1 C8  H13 SING N N 32 
PS1 C9  C10 SING N N 33 
PS1 C9  H14 SING N N 34 
PS1 C9  H15 SING N N 35 
PS1 C10 C11 SING N N 36 
PS1 C10 H16 SING N N 37 
PS1 C10 H17 SING N N 38 
PS1 C11 C12 SING N N 39 
PS1 C11 H18 SING N N 40 
PS1 C11 H19 SING N N 41 
PS1 C12 C13 SING N N 42 
PS1 C12 H20 SING N N 43 
PS1 C12 H21 SING N N 44 
PS1 C13 C14 SING N N 45 
PS1 C13 H22 SING N N 46 
PS1 C13 H23 SING N N 47 
PS1 C14 C15 SING N N 48 
PS1 C14 H24 SING N N 49 
PS1 C14 H25 SING N N 50 
PS1 C15 C16 SING N N 51 
PS1 C15 H26 SING N N 52 
PS1 C15 H27 SING N N 53 
PS1 C16 H28 SING N N 54 
PS1 C16 H29 SING N N 55 
PS1 C16 H30 SING N N 56 
PS1 O9  C17 SING N N 57 
PS1 C17 O10 DOUB N N 58 
PS1 C17 C18 SING N N 59 
PS1 C18 C19 SING N N 60 
PS1 C18 H31 SING N N 61 
PS1 C18 H32 SING N N 62 
PS1 C19 C20 SING N N 63 
PS1 C19 H33 SING N N 64 
PS1 C19 H34 SING N N 65 
PS1 C20 C21 SING N N 66 
PS1 C20 H35 SING N N 67 
PS1 C20 H36 SING N N 68 
PS1 C21 C22 SING N N 69 
PS1 C21 H37 SING N N 70 
PS1 C21 H38 SING N N 71 
PS1 C22 C23 SING N N 72 
PS1 C22 H39 SING N N 73 
PS1 C22 H40 SING N N 74 
PS1 C23 C24 SING N N 75 
PS1 C23 H41 SING N N 76 
PS1 C23 H42 SING N N 77 
PS1 C24 C25 SING N N 78 
PS1 C24 H43 SING N N 79 
PS1 C24 H44 SING N N 80 
PS1 C25 C26 SING N N 81 
PS1 C25 H45 SING N N 82 
PS1 C25 H46 SING N N 83 
PS1 C26 H47 SING N N 84 
PS1 C26 H48 SING N N 85 
PS1 C26 H49 SING N N 86 
# 
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 
PS1 SMILES           ACDLabs              10.04 O=C(OCC(OC(=O)CCCCCCCCC)COP([O-])(=O)OCC(N)C(=O)O)CCCCCCCCC 
PS1 InChI            InChI                1.02b 
InChI=1/C26H50NO10P/c1-3-5-7-9-11-13-15-17-24(28)34-19-22(20-35-38(32,33)36-21-23(27)26(30)31)37-25(29)18-16-14-12-10-8-6-4-2/h22-23H,3-21,27H2,1-2H3,(H,30,31)(H,32,33)/p-1/t22-,23+/m1/s1/fC26H49NO10P/h30H/q-1 
PS1 InChIKey         InChI                1.02b LRIPXDCMGANCAE-ZBVRVNHVDW 
PS1 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCC 
PS1 SMILES           CACTVS               3.341 CCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCCC 
PS1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCC 
PS1 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)O)N)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 
PS1 "SYSTEMATIC NAME" ACDLabs              10.04 O-({[(2R)-2,3-bis(decanoyloxy)propyl]oxy}phosphinato)-L-serine                     
PS1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-2-amino-3-hydroxy-3-oxo-propyl] [(2R)-2,3-di(decanoyloxy)propyl] phosphate" 
# 
