data_PEX
# 
_chem_comp.id                                    PEX 
_chem_comp.name                                  1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H49 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                     2004-08-02 
_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                        522.632 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PEX 
_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        1U52 
_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 
PEX O1  O1  O -1 1 N N N 10.638 28.545 11.646 -0.855  4.031  0.757  O1  PEX 1  
PEX O2  O2  O 0  1 N N N 11.416 26.912 9.587  1.233   4.404  -0.610 O2  PEX 2  
PEX P1  P1  P 0  1 N N N 11.837 28.256 10.501 0.480   3.404  0.296  P1  PEX 3  
PEX O3  O3  O 0  1 N N N 12.070 29.559 9.517  0.183   2.053  -0.527 O3  PEX 4  
PEX C1  C1  C 0  1 N N N 11.112 29.698 8.482  -0.715  2.401  -1.583 C1  PEX 5  
PEX C2  C2  C 0  1 N N R 11.618 29.754 7.064  -1.040  1.155  -2.408 C2  PEX 6  
PEX C3  C3  C 0  1 N N N 11.934 28.321 6.674  0.260   0.515  -2.899 C3  PEX 7  
PEX O4  O4  O 0  1 N N N 11.883 27.919 5.270  1.127   0.249  -1.765 O4  PEX 8  
PEX C4  C4  C 0  1 N N N 12.001 26.540 4.864  2.330   -0.315 -1.958 C4  PEX 9  
PEX O5  O5  O 0  1 N N N 12.790 26.360 3.735  2.692   -0.600 -3.075 O5  PEX 10 
PEX C5  C5  C 0  1 N N N 11.347 25.366 5.551  3.230   -0.591 -0.781 C5  PEX 11 
PEX C6  C6  C 0  1 N N N 12.403 24.365 6.063  4.530   -1.231 -1.272 C6  PEX 12 
PEX C7  C7  C 0  1 N N N 13.165 24.713 7.356  5.443   -1.512 -0.077 C7  PEX 13 
PEX C8  C8  C 0  1 N N N 12.958 23.743 8.547  6.743   -2.151 -0.568 C8  PEX 14 
PEX C9  C9  C 0  1 N N N 14.195 22.921 9.008  7.657   -2.432 0.627  C9  PEX 15 
PEX C10 C10 C 0  1 N N N 14.177 21.419 8.602  8.957   -3.072 0.136  C10 PEX 16 
PEX C11 C11 C 0  1 N N N 13.878 21.138 7.117  9.870   -3.352 1.331  C11 PEX 17 
PEX C12 C12 C 0  1 N N N 12.785 20.076 6.860  11.170  -3.992 0.840  C12 PEX 18 
PEX C13 C13 C 0  1 N N N 11.436 20.639 6.386  12.084  -4.273 2.035  C13 PEX 19 
PEX O6  O6  O 0  1 N N N 10.626 30.228 6.126  -1.766  0.205  -1.584 O6  PEX 20 
PEX C14 C14 C 0  1 N N N 9.275  29.673 5.941  -3.107  0.247  -1.534 C14 PEX 21 
PEX O7  O7  O 0  1 N N N 8.801  28.506 6.672  -3.709  1.075  -2.175 O7  PEX 22 
PEX C15 C15 C 0  1 N N N 8.338  30.349 4.948  -3.860  -0.739 -0.679 C15 PEX 23 
PEX C16 C16 C 0  1 N N N 8.587  29.914 3.503  -5.363  -0.476 -0.801 C16 PEX 24 
PEX C17 C17 C 0  1 N N N 8.096  30.859 2.406  -6.128  -1.477 0.067  C17 PEX 25 
PEX C18 C18 C 0  1 N N N 6.578  30.916 2.257  -7.630  -1.213 -0.054 C18 PEX 26 
PEX C19 C19 C 0  1 N N N 6.052  30.360 0.935  -8.395  -2.214 0.814  C19 PEX 27 
PEX C20 C20 C 0  1 N N N 4.555  30.557 0.731  -9.897  -1.951 0.693  C20 PEX 28 
PEX C21 C21 C 0  1 N N N 3.697  29.980 1.854  -10.662 -2.952 1.561  C21 PEX 29 
PEX C22 C22 C 0  1 N N N 2.389  30.732 2.122  -12.164 -2.689 1.440  C22 PEX 30 
PEX C23 C23 C 0  1 N N N 1.504  30.079 3.200  -12.929 -3.690 2.308  C23 PEX 31 
PEX O8  O8  O 0  1 N N N 13.257 27.955 11.301 1.385   3.061  1.583  O8  PEX 32 
PEX C24 C24 C 0  1 N N N 13.672 26.584 11.448 1.514   4.271  2.331  C24 PEX 33 
PEX C25 C25 C 0  1 N N N 14.244 26.460 12.854 2.367   4.013  3.575  C25 PEX 34 
PEX N1  N1  N 0  1 N N N 13.503 25.593 13.743 3.734   3.660  3.167  N1  PEX 35 
PEX H1  H1  H 0  1 N N N 10.524 30.610 8.710  -0.249  3.150  -2.224 H1  PEX 36 
PEX H2  H2  H 0  1 N N N 10.394 28.859 8.594  -1.634  2.807  -1.159 H2  PEX 37 
PEX H3  H3  H 0  1 N N N 12.450 30.470 7.004  -1.653  1.436  -3.265 H3  PEX 38 
PEX H4  H4  H 0  1 N N N 12.950 28.067 7.041  0.762   1.194  -3.588 H4  PEX 39 
PEX H5  H5  H 0  1 N N N 11.249 27.642 7.223  0.034   -0.421 -3.411 H5  PEX 40 
PEX H6  H6  H 0  1 N N N 10.642 24.868 4.852  2.728   -1.270 -0.092 H6  PEX 41 
PEX H7  H7  H 0  1 N N N 10.715 25.727 6.388  3.456   0.344  -0.269 H7  PEX 42 
PEX H8  H8  H 0  1 N N N 11.910 23.382 6.205  5.031   -0.552 -1.961 H8  PEX 43 
PEX H9  H9  H 0  1 N N N 13.146 24.201 5.255  4.304   -2.166 -1.784 H9  PEX 44 
PEX H10 H10 H 0  1 N N N 12.878 25.737 7.673  4.942   -2.191 0.612  H10 PEX 45 
PEX H11 H11 H 0  1 N N N 14.249 24.775 7.126  5.669   -0.576 0.435  H11 PEX 46 
PEX H12 H12 H 0  1 N N N 12.576 24.324 9.411  7.245   -1.472 -1.257 H12 PEX 47 
PEX H13 H13 H 0  1 N N N 12.140 23.038 8.289  6.517   -3.087 -1.080 H13 PEX 48 
PEX H14 H14 H 0  1 N N N 14.290 22.997 10.113 7.155   -3.111 1.316  H14 PEX 49 
PEX H15 H15 H 0  1 N N N 15.115 23.397 8.609  7.883   -1.497 1.139  H15 PEX 50 
PEX H16 H16 H 0  1 N N N 15.154 20.960 8.861  9.459   -2.393 -0.553 H16 PEX 51 
PEX H17 H17 H 0  1 N N N 13.434 20.880 9.225  8.731   -4.007 -0.376 H17 PEX 52 
PEX H18 H18 H 0  1 N N N 14.814 20.828 6.610  9.369   -4.032 2.020  H18 PEX 53 
PEX H19 H19 H 0  1 N N N 13.584 22.090 6.621  10.096  -2.417 1.843  H19 PEX 54 
PEX H20 H20 H 0  1 N N N 13.153 19.345 6.111  11.672  -3.313 0.151  H20 PEX 55 
PEX H21 H21 H 0  1 N N N 12.623 19.486 7.785  10.944  -4.928 0.328  H21 PEX 56 
PEX H22 H22 H 0  1 N N N 10.882 19.865 5.814  12.310  -3.337 2.547  H22 PEX 57 
PEX H23 H23 H 0  1 N N N 10.828 20.947 7.258  11.582  -4.952 2.724  H23 PEX 58 
PEX H24 H24 H 0  1 N N N 11.602 21.519 5.733  13.010  -4.729 1.685  H24 PEX 59 
PEX H25 H25 H 0  1 N N N 8.443  31.452 5.030  -3.641  -1.753 -1.015 H25 PEX 60 
PEX H26 H26 H 0  1 N N N 7.286  30.138 5.227  -3.554  -0.626 0.361  H26 PEX 61 
PEX H27 H27 H 0  1 N N N 9.676  29.746 3.366  -5.582  0.538  -0.465 H27 PEX 62 
PEX H28 H28 H 0  1 N N N 8.122  28.918 3.349  -5.668  -0.589 -1.841 H28 PEX 63 
PEX H29 H29 H 0  1 N N N 8.548  30.561 1.437  -5.908  -2.491 -0.268 H29 PEX 64 
PEX H30 H30 H 0  1 N N N 8.484  31.881 2.602  -5.822  -1.364 1.108  H30 PEX 65 
PEX H31 H31 H 0  1 N N N 6.105  30.368 3.098  -7.849  -0.200 0.281  H31 PEX 66 
PEX H32 H32 H 0  1 N N N 6.239  31.967 2.372  -7.936  -1.326 -1.094 H32 PEX 67 
PEX H33 H33 H 0  1 N N N 6.292  29.279 0.866  -8.175  -3.228 0.479  H33 PEX 68 
PEX H34 H34 H 0  1 N N N 6.602  30.830 0.091  -8.089  -2.102 1.854  H34 PEX 69 
PEX H35 H35 H 0  1 N N N 4.339  31.641 0.620  -10.116 -0.937 1.028  H35 PEX 70 
PEX H36 H36 H 0  1 N N N 4.252  30.104 -0.235 -10.203 -2.064 -0.347 H36 PEX 71 
PEX H37 H37 H 0  1 N N N 4.297  29.948 2.789  -10.443 -3.966 1.226  H37 PEX 72 
PEX H38 H38 H 0  1 N N N 3.468  28.919 1.627  -10.356 -2.839 2.601  H38 PEX 73 
PEX H39 H39 H 0  1 N N N 2.621  31.777 2.417  -12.384 -1.675 1.775  H39 PEX 74 
PEX H40 H40 H 0  1 N N N 1.816  30.821 1.176  -12.470 -2.801 0.400  H40 PEX 75 
PEX H41 H41 H 0  1 N N N 0.914  30.854 3.729  -12.624 -3.577 3.348  H41 PEX 76 
PEX H42 H42 H 0  1 N N N 0.805  29.355 2.728  -14.000 -3.502 2.221  H42 PEX 77 
PEX H43 H43 H 0  1 N N N 2.136  29.541 3.936  -12.710 -4.703 1.973  H43 PEX 78 
PEX H44 H44 H 0  1 N N N 12.815 25.902 11.273 1.993   5.031  1.714  H44 PEX 79 
PEX H45 H45 H 0  1 N N N 14.413 26.322 10.663 0.527   4.619  2.634  H45 PEX 80 
PEX H46 H46 H 0  1 N N N 14.310 27.460 13.334 2.393   4.912  4.191  H46 PEX 81 
PEX H47 H47 H 0  1 N N N 15.290 26.091 12.816 1.936   3.192  4.147  H47 PEX 82 
PEX H48 H48 H 0  1 N N N 14.020 25.518 14.712 4.128   4.482  2.734  H48 PEX 83 
PEX H49 H49 H 0  1 N N N 12.491 25.994 13.905 4.257   3.500  4.014  H49 PEX 84 
# 
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 
PEX O1  P1  SING N N 1  
PEX O2  P1  DOUB N N 2  
PEX P1  O3  SING N N 3  
PEX P1  O8  SING N N 4  
PEX O3  C1  SING N N 5  
PEX C1  C2  SING N N 6  
PEX C1  H1  SING N N 7  
PEX C1  H2  SING N N 8  
PEX C2  C3  SING N N 9  
PEX C2  O6  SING N N 10 
PEX C2  H3  SING N N 11 
PEX C3  O4  SING N N 12 
PEX C3  H4  SING N N 13 
PEX C3  H5  SING N N 14 
PEX O4  C4  SING N N 15 
PEX C4  O5  DOUB N N 16 
PEX C4  C5  SING N N 17 
PEX C5  C6  SING N N 18 
PEX C5  H6  SING N N 19 
PEX C5  H7  SING N N 20 
PEX C6  C7  SING N N 21 
PEX C6  H8  SING N N 22 
PEX C6  H9  SING N N 23 
PEX C7  C8  SING N N 24 
PEX C7  H10 SING N N 25 
PEX C7  H11 SING N N 26 
PEX C8  C9  SING N N 27 
PEX C8  H12 SING N N 28 
PEX C8  H13 SING N N 29 
PEX C9  C10 SING N N 30 
PEX C9  H14 SING N N 31 
PEX C9  H15 SING N N 32 
PEX C10 C11 SING N N 33 
PEX C10 H16 SING N N 34 
PEX C10 H17 SING N N 35 
PEX C11 C12 SING N N 36 
PEX C11 H18 SING N N 37 
PEX C11 H19 SING N N 38 
PEX C12 C13 SING N N 39 
PEX C12 H20 SING N N 40 
PEX C12 H21 SING N N 41 
PEX C13 H22 SING N N 42 
PEX C13 H23 SING N N 43 
PEX C13 H24 SING N N 44 
PEX O6  C14 SING N N 45 
PEX C14 O7  DOUB N N 46 
PEX C14 C15 SING N N 47 
PEX C15 C16 SING N N 48 
PEX C15 H25 SING N N 49 
PEX C15 H26 SING N N 50 
PEX C16 C17 SING N N 51 
PEX C16 H27 SING N N 52 
PEX C16 H28 SING N N 53 
PEX C17 C18 SING N N 54 
PEX C17 H29 SING N N 55 
PEX C17 H30 SING N N 56 
PEX C18 C19 SING N N 57 
PEX C18 H31 SING N N 58 
PEX C18 H32 SING N N 59 
PEX C19 C20 SING N N 60 
PEX C19 H33 SING N N 61 
PEX C19 H34 SING N N 62 
PEX C20 C21 SING N N 63 
PEX C20 H35 SING N N 64 
PEX C20 H36 SING N N 65 
PEX C21 C22 SING N N 66 
PEX C21 H37 SING N N 67 
PEX C21 H38 SING N N 68 
PEX C22 C23 SING N N 69 
PEX C22 H39 SING N N 70 
PEX C22 H40 SING N N 71 
PEX C23 H41 SING N N 72 
PEX C23 H42 SING N N 73 
PEX C23 H43 SING N N 74 
PEX O8  C24 SING N N 75 
PEX C24 C25 SING N N 76 
PEX C24 H44 SING N N 77 
PEX C24 H45 SING N N 78 
PEX C25 N1  SING N N 79 
PEX C25 H46 SING N N 80 
PEX C25 H47 SING N N 81 
PEX N1  H48 SING N N 82 
PEX N1  H49 SING N N 83 
# 
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 
PEX SMILES           ACDLabs              10.04 O=C(OCC(OC(=O)CCCCCCCCC)COP([O-])(=O)OCCN)CCCCCCCCC                                                                                                                               
PEX InChI            InChI                1.02b InChI=1/C25H50NO8P/c1-3-5-7-9-11-13-15-17-24(27)31-21-23(22-33-35(29,30)32-20-19-26)34-25(28)18-16-14-12-10-8-6-4-2/h23H,3-22,26H2,1-2H3,(H,29,30)/p-1/t23-/m1/s1/fC25H49NO8P/q-1 
PEX InChIKey         InChI                1.02b KKOSJVWUOHEQKA-WXQMBCALDA                                                                                                                                                         
PEX SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCCN)OC(=O)CCCCCCCCC                                                                                                                         
PEX SMILES           CACTVS               3.341 CCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OCCN)OC(=O)CCCCCCCCC                                                                                                                          
PEX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCCN)OC(=O)CCCCCCCCC                                                                                                                        
PEX SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCN)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 
PEX "SYSTEMATIC NAME" ACDLabs              10.04 "2-aminoethyl (2R)-2,3-bis(decanoyloxy)propyl phosphate"  
PEX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-aminoethyl [(2R)-2,3-di(decanoyloxy)propyl] phosphate" 
# 
