data_PC8
# 
_chem_comp.id                                    PC8 
_chem_comp.name                                  1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 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                     2004-07-27 
_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                        510.622 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PC8 
_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        1TAJ 
_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 
PC8 O1  O1  O 0 1 N N N 11.093 28.044 11.087 1.105   3.082  -2.105 O1  PC8 1  
PC8 O2  O2  O 0 1 N N N 13.362 29.208 10.815 -0.883  3.409  -0.584 O2  PC8 2  
PC8 P1  P1  P 0 1 N N R 12.065 28.778 10.257 0.306   2.557  -0.809 P1  PC8 3  
PC8 O3  O3  O 0 1 N N N 11.363 30.089 9.685  1.269   2.628  0.479  O3  PC8 4  
PC8 C1  C1  C 0 1 N N N 11.028 30.185 8.308  1.552   4.009  0.708  C1  PC8 5  
PC8 C2  C2  C 0 1 N N N 9.747  29.375 7.948  2.468   4.148  1.926  C2  PC8 6  
PC8 N1  N1  N 1 1 N N N 9.552  29.008 6.495  3.779   3.560  1.622  N1  PC8 7  
PC8 C3  C3  C 0 1 N N N 9.983  30.114 5.589  4.318   4.170  0.399  C3  PC8 8  
PC8 C4  C4  C 0 1 N N N 8.098  28.752 6.270  4.699   3.810  2.740  C4  PC8 9  
PC8 C5  C5  C 0 1 N N N 10.305 27.764 6.153  3.632   2.112  1.423  C5  PC8 10 
PC8 O4  O4  O 0 1 N N N 12.348 27.933 8.927  -0.161  1.035  -1.047 O4  PC8 11 
PC8 C6  C6  C 0 1 N N N 12.013 26.557 8.829  -1.100  1.054  -2.124 C6  PC8 12 
PC8 C7  C7  C 0 1 N N R 12.782 25.790 7.724  -1.586  -0.369 -2.403 C7  PC8 13 
PC8 C8  C8  C 0 1 N N N 14.018 25.064 8.281  -0.382  -1.278 -2.660 C8  PC8 14 
PC8 O5  O5  O 0 1 N N N 13.735 23.718 8.633  0.538   -1.190 -1.540 O5  PC8 15 
PC8 C9  C9  C 0 1 N N N 13.470 22.388 8.620  1.673   -1.906 -1.547 C9  PC8 16 
PC8 O6  O6  O 0 1 N N N 13.414 22.818 9.795  1.929   -2.625 -2.484 O6  PC8 17 
PC8 C10 C10 C 0 1 N N N 14.004 20.972 8.392  2.629   -1.815 -0.385 C10 PC8 18 
PC8 C11 C11 C 0 1 N N N 15.397 20.950 7.733  3.832   -2.724 -0.641 C11 PC8 19 
PC8 C12 C12 C 0 1 N N N 15.590 22.052 6.669  4.802   -2.630 0.538  C12 PC8 20 
PC8 C13 C13 C 0 1 N N N 15.653 21.526 5.221  6.006   -3.539 0.281  C13 PC8 21 
PC8 C14 C14 C 0 1 N N N 15.625 22.634 4.150  6.976   -3.446 1.461  C14 PC8 22 
PC8 C15 C15 C 0 1 N N N 16.661 23.737 4.443  8.180   -4.355 1.204  C15 PC8 23 
PC8 C16 C16 C 0 1 N N N 16.008 25.014 4.988  9.150   -4.262 2.384  C16 PC8 24 
PC8 O7  O7  O 0 1 N N N 11.923 24.885 7.032  -2.328  -0.861 -1.256 O7  PC8 25 
PC8 C17 C17 C 0 1 N N N 11.426 24.371 5.875  -3.653  -0.663 -1.179 C17 PC8 26 
PC8 O8  O8  O 0 1 N N N 11.268 23.646 6.885  -4.229  -0.077 -2.064 O8  PC8 27 
PC8 C18 C18 C 0 1 N N N 10.475 24.151 4.694  -4.423  -1.174 0.012  C18 PC8 28 
PC8 C19 C19 C 0 1 N N N 9.597  22.895 4.844  -5.903  -0.820 -0.148 C19 PC8 29 
PC8 C20 C20 C 0 1 N N N 10.206 21.634 4.194  -6.685  -1.337 1.061  C20 PC8 30 
PC8 C21 C21 C 0 1 N N N 11.483 21.124 4.895  -8.165  -0.983 0.902  C21 PC8 31 
PC8 C22 C22 C 0 1 N N N 11.823 19.654 4.573  -8.946  -1.501 2.111  C22 PC8 32 
PC8 C23 C23 C 0 1 N N N 12.333 19.482 3.130  -10.426 -1.147 1.951  C23 PC8 33 
PC8 C24 C24 C 0 1 N N N 13.846 19.714 3.019  -11.208 -1.665 3.160  C24 PC8 34 
PC8 H1P H1P H 0 1 N N N 10.258 27.767 10.728 1.870   2.501  -2.216 H1P PC8 35 
PC8 H1  H1  H 0 1 N N N 11.858 29.854 7.682  2.047   4.428  -0.168 H1  PC8 36 
PC8 H2  H2  H 0 1 N N N 10.842 31.236 8.092  0.621   4.546  0.890  H2  PC8 37 
PC8 H3  H3  H 0 1 N N N 8.888  29.959 8.286  2.590   5.203  2.170  H3  PC8 38 
PC8 H4  H4  H 0 1 N N N 9.759  28.458 8.541  2.024   3.627  2.775  H4  PC8 39 
PC8 H5  H5  H 0 1 N N N 9.453  31.036 5.836  4.427   5.244  0.546  H5  PC8 40 
PC8 H6  H6  H 0 1 N N N 9.776  29.860 4.548  5.291   3.733  0.174  H6  PC8 41 
PC8 H7  H7  H 0 1 N N N 11.055 30.294 5.687  3.635   3.984  -0.430 H7  PC8 42 
PC8 H8  H8  H 0 1 N N N 7.953  28.127 5.386  5.672   3.374  2.514  H8  PC8 43 
PC8 H9  H9  H 0 1 N N N 7.565  29.693 6.120  4.808   4.884  2.887  H9  PC8 44 
PC8 H10 H10 H 0 1 N N N 7.659  28.241 7.130  4.299   3.357  3.647  H10 PC8 45 
PC8 H11 H11 H 0 1 N N N 10.058 27.432 5.143  3.113   1.925  0.484  H11 PC8 46 
PC8 H12 H12 H 0 1 N N N 10.050 26.959 6.846  4.618   1.647  1.392  H12 PC8 47 
PC8 H13 H13 H 0 1 N N N 11.380 27.941 6.208  3.057   1.688  2.247  H13 PC8 48 
PC8 H14 H14 H 0 1 N N N 12.172 26.062 9.787  -0.620  1.456  -3.017 H14 PC8 49 
PC8 H15 H15 H 0 1 N N N 10.947 26.506 8.616  -1.949  1.682  -1.854 H15 PC8 50 
PC8 H16 H16 H 0 1 N N N 13.142 26.517 6.998  -2.233  -0.367 -3.280 H16 PC8 51 
PC8 H17 H17 H 0 1 N N N 14.378 25.591 9.164  0.123   -0.962 -3.572 H17 PC8 52 
PC8 H18 H18 H 0 1 N N N 14.807 25.073 7.528  -0.722  -2.308 -2.770 H18 PC8 53 
PC8 H19 H19 H 0 1 N N N 14.075 20.483 9.364  2.123   -2.130 0.528  H19 PC8 54 
PC8 H20 H20 H 0 1 N N N 13.299 20.401 7.784  2.968   -0.785 -0.274 H20 PC8 55 
PC8 H21 H21 H 0 1 N N N 15.528 19.977 7.255  4.338   -2.408 -1.554 H21 PC8 56 
PC8 H22 H22 H 0 1 N N N 16.154 21.045 8.511  3.493   -3.753 -0.752 H22 PC8 57 
PC8 H23 H23 H 0 1 N N N 14.752 22.749 6.738  4.297   -2.946 1.450  H23 PC8 58 
PC8 H24 H24 H 0 1 N N N 16.503 22.611 6.876  5.142   -1.600 0.649  H24 PC8 59 
PC8 H25 H25 H 0 1 N N N 14.792 20.874 5.068  6.512   -3.223 -0.631 H25 PC8 60 
PC8 H26 H26 H 0 1 N N N 16.554 20.921 5.099  5.667   -4.569 0.171  H26 PC8 61 
PC8 H27 H27 H 0 1 N N N 15.838 22.194 3.173  6.470   -3.762 2.373  H27 PC8 62 
PC8 H28 H28 H 0 1 N N N 14.631 23.083 4.120  7.316   -2.416 1.571  H28 PC8 63 
PC8 H29 H29 H 0 1 N N N 17.198 23.983 3.526  8.686   -4.039 0.292  H29 PC8 64 
PC8 H30 H30 H 0 1 N N N 17.381 23.371 5.178  7.840   -5.385 1.094  H30 PC8 65 
PC8 H31 H31 H 0 1 N N N 15.083 24.769 5.512  9.490   -3.232 2.494  H31 PC8 66 
PC8 H32 H32 H 0 1 N N N 15.777 25.686 4.160  8.644   -4.578 3.296  H32 PC8 67 
PC8 H33 H33 H 0 1 N N N 16.691 25.522 5.672  10.008  -4.909 2.201  H33 PC8 68 
PC8 H34 H34 H 0 1 N N N 9.826  25.022 4.612  -4.314  -2.256 0.079  H34 PC8 69 
PC8 H35 H35 H 0 1 N N N 11.043 24.073 3.764  -4.035  -0.712 0.920  H35 PC8 70 
PC8 H36 H36 H 0 1 N N N 8.631  23.106 4.383  -6.013  0.263  -0.215 H36 PC8 71 
PC8 H37 H37 H 0 1 N N N 9.423  22.709 5.902  -6.291  -1.281 -1.056 H37 PC8 72 
PC8 H38 H38 H 0 1 N N N 9.462  20.835 4.175  -6.575  -2.420 1.128  H38 PC8 73 
PC8 H39 H39 H 0 1 N N N 10.468 21.865 3.161  -6.297  -0.876 1.969  H39 PC8 74 
PC8 H40 H40 H 0 1 N N N 11.378 21.248 5.974  -8.274  0.099  0.835  H40 PC8 75 
PC8 H41 H41 H 0 1 N N N 12.314 21.749 4.566  -8.553  -1.445 -0.007 H41 PC8 76 
PC8 H42 H42 H 0 1 N N N 12.589 19.296 5.264  -8.837  -2.584 2.177  H42 PC8 77 
PC8 H43 H43 H 0 1 N N N 10.925 19.046 4.708  -8.558  -1.040 3.019  H43 PC8 78 
PC8 H44 H44 H 0 1 N N N 11.818 20.189 2.478  -10.536 -0.065 1.884  H44 PC8 79 
PC8 H45 H45 H 0 1 N N N 12.112 18.472 2.783  -10.814 -1.608 1.043  H45 PC8 80 
PC8 H46 H46 H 0 1 N N N 14.077 20.773 3.130  -11.099 -2.747 3.227  H46 PC8 81 
PC8 H47 H47 H 0 1 N N N 14.197 19.375 2.044  -10.820 -1.204 4.068  H47 PC8 82 
PC8 H48 H48 H 0 1 N N N 14.369 19.153 3.797  -12.262 -1.413 3.046  H48 PC8 83 
# 
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 
PC8 O1  P1  SING N N 1  
PC8 O1  H1P SING N N 2  
PC8 O2  P1  DOUB N N 3  
PC8 P1  O3  SING N N 4  
PC8 P1  O4  SING N N 5  
PC8 O3  C1  SING N N 6  
PC8 C1  C2  SING N N 7  
PC8 C1  H1  SING N N 8  
PC8 C1  H2  SING N N 9  
PC8 C2  N1  SING N N 10 
PC8 C2  H3  SING N N 11 
PC8 C2  H4  SING N N 12 
PC8 N1  C3  SING N N 13 
PC8 N1  C4  SING N N 14 
PC8 N1  C5  SING N N 15 
PC8 C3  H5  SING N N 16 
PC8 C3  H6  SING N N 17 
PC8 C3  H7  SING N N 18 
PC8 C4  H8  SING N N 19 
PC8 C4  H9  SING N N 20 
PC8 C4  H10 SING N N 21 
PC8 C5  H11 SING N N 22 
PC8 C5  H12 SING N N 23 
PC8 C5  H13 SING N N 24 
PC8 O4  C6  SING N N 25 
PC8 C6  C7  SING N N 26 
PC8 C6  H14 SING N N 27 
PC8 C6  H15 SING N N 28 
PC8 C7  C8  SING N N 29 
PC8 C7  O7  SING N N 30 
PC8 C7  H16 SING N N 31 
PC8 C8  O5  SING N N 32 
PC8 C8  H17 SING N N 33 
PC8 C8  H18 SING N N 34 
PC8 O5  C9  SING N N 35 
PC8 C9  O6  DOUB N N 36 
PC8 C9  C10 SING N N 37 
PC8 C10 C11 SING N N 38 
PC8 C10 H19 SING N N 39 
PC8 C10 H20 SING N N 40 
PC8 C11 C12 SING N N 41 
PC8 C11 H21 SING N N 42 
PC8 C11 H22 SING N N 43 
PC8 C12 C13 SING N N 44 
PC8 C12 H23 SING N N 45 
PC8 C12 H24 SING N N 46 
PC8 C13 C14 SING N N 47 
PC8 C13 H25 SING N N 48 
PC8 C13 H26 SING N N 49 
PC8 C14 C15 SING N N 50 
PC8 C14 H27 SING N N 51 
PC8 C14 H28 SING N N 52 
PC8 C15 C16 SING N N 53 
PC8 C15 H29 SING N N 54 
PC8 C15 H30 SING N N 55 
PC8 C16 H31 SING N N 56 
PC8 C16 H32 SING N N 57 
PC8 C16 H33 SING N N 58 
PC8 O7  C17 SING N N 59 
PC8 C17 O8  DOUB N N 60 
PC8 C17 C18 SING N N 61 
PC8 C18 C19 SING N N 62 
PC8 C18 H34 SING N N 63 
PC8 C18 H35 SING N N 64 
PC8 C19 C20 SING N N 65 
PC8 C19 H36 SING N N 66 
PC8 C19 H37 SING N N 67 
PC8 C20 C21 SING N N 68 
PC8 C20 H38 SING N N 69 
PC8 C20 H39 SING N N 70 
PC8 C21 C22 SING N N 71 
PC8 C21 H40 SING N N 72 
PC8 C21 H41 SING N N 73 
PC8 C22 C23 SING N N 74 
PC8 C22 H42 SING N N 75 
PC8 C22 H43 SING N N 76 
PC8 C23 C24 SING N N 77 
PC8 C23 H44 SING N N 78 
PC8 C23 H45 SING N N 79 
PC8 C24 H46 SING N N 80 
PC8 C24 H47 SING N N 81 
PC8 C24 H48 SING N N 82 
# 
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 
PC8 SMILES           ACDLabs              10.04 O=C(OCC(OC(=O)CCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCC                                                                                                                 
PC8 InChI            InChI                1.02b InChI=1/C24H48NO8P/c1-6-8-10-12-14-16-23(26)30-20-22(33-24(27)17-15-13-11-9-7-2)21-32-34(28,29)31-19-18-25(3,4)5/h22H,6-21H2,1-5H3/p+1/t22-/m1/s1/fC24H49NO8P/h28H/q+1 
PC8 InChIKey         InChI                1.02b YHIXRNNWDBPKPW-HGJAVFRGDQ                                                                                                                                              
PC8 SMILES_CANONICAL CACTVS               3.341 CCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC                                                                                                         
PC8 SMILES           CACTVS               3.341 CCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC                                                                                                            
PC8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC                                                                                                          
PC8 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC                                                                                                                 
# 
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 
PC8 "SYSTEMATIC NAME" ACDLabs              10.04 "(4R,7R)-4-hydroxy-N,N,N-trimethyl-7-(octanoyloxy)-10-oxo-3,5,9-trioxa-4-phosphaheptadecan-1-aminium 4-oxide" 
PC8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium                            
# 
