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                    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                        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 InChI            InChI                1.02b InChI=1/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/fC27H52O8P/h30H/q-1 
PX2 InChIKey         InChI                1.02b OKLASJZQBDJAPH-FUAUNBONDC                                                                                                                                                                
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                                                                                                                                     
# 
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" 
# 
