data_PC5
# 
_chem_comp.id                                    PC5 
_chem_comp.name                                  1,2-DI-N-PENTANOYL-SN-GLYCERO-3-DITHIOPHOSPHOCHOLINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H36 N O6 P S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-05-02 
_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                        457.585 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PC5 
_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        1P6E 
_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 
PC5 C14  C14  C 0  1 N N N 41.513 21.340 -4.809 9.522  2.041  -0.257 C14  PC5 1  
PC5 C13  C13  C 0  1 N N N 41.131 22.698 -4.146 8.351  1.126  -0.623 C13  PC5 2  
PC5 C12  C12  C 0  1 N N N 40.562 22.552 -2.715 7.041  1.762  -0.154 C12  PC5 3  
PC5 C11  C11  C 0  1 N N N 41.353 23.527 -1.828 5.871  0.847  -0.519 C11  PC5 4  
PC5 C10  C10  C 0  1 N N N 41.045 23.692 -0.322 4.580  1.473  -0.057 C10  PC5 5  
PC5 O7   O7   O 0  1 N N N 41.835 24.419 0.323  4.595  2.542  0.507  O7   PC5 6  
PC5 O6   O6   O 0  1 N N N 39.894 23.026 0.409  3.414  0.844  -0.271 O6   PC5 7  
PC5 C9   C9   C 0  1 N N N 39.542 22.912 1.849  2.171  1.447  0.174  C9   PC5 8  
PC5 C8   C8   C 0  1 N N R 39.215 24.207 2.618  1.000  0.532  -0.191 C8   PC5 9  
PC5 O5   O5   O 0  1 N N N 38.014 24.740 1.990  1.110  -0.712 0.549  O5   PC5 10 
PC5 C15  C15  C 0  1 N N N 37.904 25.829 0.980  1.788  -1.746 0.027  C15  PC5 11 
PC5 O8   O8   O 0  1 N N N 38.727 26.776 1.014  2.308  -1.641 -1.059 O8   PC5 12 
PC5 C16  C16  C 0  1 N N N 36.515 26.038 0.294  1.902  -3.038 0.795  C16  PC5 13 
PC5 C17  C17  C 0  1 N N N 36.454 25.997 -1.246 2.720  -4.044 -0.018 C17  PC5 14 
PC5 C18  C18  C 0  1 N N N 36.744 24.575 -1.791 2.835  -5.355 0.762  C18  PC5 15 
PC5 C19  C19  C 0  1 N N N 37.063 24.579 -3.308 3.653  -6.361 -0.051 C19  PC5 16 
PC5 C7   C7   C 0  1 N N N 39.026 24.242 4.178  -0.318 1.223  0.165  C7   PC5 17 
PC5 O1   O1   O 0  1 N N N 39.448 23.155 5.069  -1.412 0.420  -0.281 O1   PC5 18 
PC5 P1   P1   P 0  1 N N N 40.910 22.950 5.830  -2.759 1.203  0.124  P1   PC5 19 
PC5 S2   S2   S -1 1 N N N 41.992 24.375 6.102  -2.573 3.130  -0.343 S2   PC5 20 
PC5 S3   S3   S 0  1 N N N 40.756 21.903 7.460  -3.069 1.021  2.083  S3   PC5 21 
PC5 O4   O4   O 0  1 N N N 41.475 21.936 4.634  -4.007 0.575  -0.677 O4   PC5 22 
PC5 C5   C5   C 0  1 N N N 42.779 21.937 3.929  -5.192 1.048  -0.033 C5   PC5 23 
PC5 C4   C4   C 0  1 N N N 43.203 20.588 3.240  -6.421 0.484  -0.748 C4   PC5 24 
PC5 N1   N1   N 1  1 N N N 42.416 19.837 2.087  -6.471 -0.972 -0.563 N1   PC5 25 
PC5 C1   C1   C 0  1 N N N 43.123 18.548 1.716  -6.420 -1.285 0.871  C1   PC5 26 
PC5 C2   C2   C 0  1 N N N 40.995 19.393 2.445  -7.718 -1.496 -1.135 C2   PC5 27 
PC5 C3   C3   C 0  1 N N N 42.461 20.587 0.759  -5.323 -1.591 -1.240 C3   PC5 28 
PC5 H141 1H14 H 0  0 N N N 41.923 21.445 -5.840 9.392  3.008  -0.744 H141 PC5 29 
PC5 H142 2H14 H 0  0 N N N 42.219 20.770 -4.160 9.551  2.179  0.823  H142 PC5 30 
PC5 H143 3H14 H 0  0 N N N 40.645 20.639 -4.799 10.455 1.588  -0.592 H143 PC5 31 
PC5 H131 1H13 H 0  0 N N N 41.998 23.398 -4.155 8.321  0.988  -1.703 H131 PC5 32 
PC5 H132 2H13 H 0  0 N N N 40.424 23.267 -4.794 8.480  0.159  -0.136 H132 PC5 33 
PC5 H121 1H12 H 0  0 N N N 39.458 22.702 -2.661 7.071  1.900  0.927  H121 PC5 34 
PC5 H122 2H12 H 0  0 N N N 40.577 21.502 -2.339 6.912  2.729  -0.640 H122 PC5 35 
PC5 H111 1H11 H 0  0 N N N 42.435 23.278 -1.929 5.841  0.709  -1.600 H111 PC5 36 
PC5 H112 2H11 H 0  0 N N N 41.300 24.536 -2.299 6.000  -0.120 -0.032 H112 PC5 37 
PC5 H91  1H9  H 0  1 N N N 38.695 22.195 1.962  2.200  1.585  1.255  H91  PC5 38 
PC5 H92  2H9  H 0  1 N N N 40.354 22.365 2.381  2.041  2.414  -0.312 H92  PC5 39 
PC5 H8   H8   H 0  1 N N N 40.161 24.790 2.537  1.023  0.322  -1.260 H8   PC5 40 
PC5 H161 1H16 H 0  0 N N N 35.788 25.300 0.708  2.398  -2.852 1.747  H161 PC5 41 
PC5 H162 2H16 H 0  0 N N N 36.071 26.996 0.651  0.906  -3.441 0.976  H162 PC5 42 
PC5 H171 1H17 H 0  0 N N N 35.481 26.388 -1.625 2.224  -4.230 -0.971 H171 PC5 43 
PC5 H172 2H17 H 0  0 N N N 37.134 26.754 -1.700 3.716  -3.640 -0.199 H172 PC5 44 
PC5 H181 1H18 H 0  0 N N N 37.556 24.079 -1.210 3.331  -5.169 1.715  H181 PC5 45 
PC5 H182 2H18 H 0  0 N N N 35.907 23.876 -1.557 1.839  -5.759 0.943  H182 PC5 46 
PC5 H191 1H19 H 0  0 N N N 37.271 23.556 -3.700 3.735  -7.295 0.505  H191 PC5 47 
PC5 H192 2H19 H 0  0 N N N 36.250 25.074 -3.888 3.157  -6.547 -1.003 H192 PC5 48 
PC5 H193 3H19 H 0  0 N N N 37.900 25.277 -3.541 4.649  -5.958 -0.232 H193 PC5 49 
PC5 H71  1H7  H 0  1 N N N 39.505 25.177 4.548  -0.379 1.353  1.246  H71  PC5 50 
PC5 H72  2H7  H 0  1 N N N 37.945 24.430 4.375  -0.360 2.198  -0.321 H72  PC5 51 
PC5 H51  1H5  H 0  1 N N N 42.801 22.763 3.181  -5.195 0.721  1.007  H51  PC5 52 
PC5 H52  2H5  H 0  1 N N N 43.582 22.271 4.625  -5.216 2.137  -0.071 H52  PC5 53 
PC5 H41  1H4  H 0  1 N N N 44.240 20.741 2.862  -7.322 0.934  -0.332 H41  PC5 54 
PC5 H42  2H4  H 0  1 N N N 43.338 19.846 4.061  -6.359 0.713  -1.812 H42  PC5 55 
PC5 H11  1H1  H 0  1 N N N 42.569 18.019 0.905  -7.272 -0.826 1.373  H11  PC5 56 
PC5 H12  2H1  H 0  1 N N N 44.190 18.723 1.444  -6.457 -2.366 1.008  H12  PC5 57 
PC5 H13  3H1  H 0  1 N N N 43.283 17.892 2.603  -5.495 -0.897 1.296  H13  PC5 58 
PC5 H21  1H2  H 0  1 N N N 40.441 18.864 1.634  -7.755 -1.264 -2.200 H21  PC5 59 
PC5 H22  2H2  H 0  1 N N N 41.010 18.767 3.367  -7.755 -2.577 -0.998 H22  PC5 60 
PC5 H23  3H2  H 0  1 N N N 40.401 20.264 2.808  -8.569 -1.037 -0.633 H23  PC5 61 
PC5 H31  1H3  H 0  1 N N N 41.907 20.058 -0.052 -4.410 -1.357 -0.694 H31  PC5 62 
PC5 H32  2H3  H 0  1 N N N 42.094 21.633 0.877  -5.461 -2.672 -1.273 H32  PC5 63 
PC5 H33  3H3  H 0  1 N N N 43.512 20.797 0.454  -5.249 -1.204 -2.256 H33  PC5 64 
# 
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 
PC5 C14 C13  SING N N 1  
PC5 C14 H141 SING N N 2  
PC5 C14 H142 SING N N 3  
PC5 C14 H143 SING N N 4  
PC5 C13 C12  SING N N 5  
PC5 C13 H131 SING N N 6  
PC5 C13 H132 SING N N 7  
PC5 C12 C11  SING N N 8  
PC5 C12 H121 SING N N 9  
PC5 C12 H122 SING N N 10 
PC5 C11 C10  SING N N 11 
PC5 C11 H111 SING N N 12 
PC5 C11 H112 SING N N 13 
PC5 C10 O7   DOUB N N 14 
PC5 C10 O6   SING N N 15 
PC5 O6  C9   SING N N 16 
PC5 C9  C8   SING N N 17 
PC5 C9  H91  SING N N 18 
PC5 C9  H92  SING N N 19 
PC5 C8  O5   SING N N 20 
PC5 C8  C7   SING N N 21 
PC5 C8  H8   SING N N 22 
PC5 O5  C15  SING N N 23 
PC5 C15 O8   DOUB N N 24 
PC5 C15 C16  SING N N 25 
PC5 C16 C17  SING N N 26 
PC5 C16 H161 SING N N 27 
PC5 C16 H162 SING N N 28 
PC5 C17 C18  SING N N 29 
PC5 C17 H171 SING N N 30 
PC5 C17 H172 SING N N 31 
PC5 C18 C19  SING N N 32 
PC5 C18 H181 SING N N 33 
PC5 C18 H182 SING N N 34 
PC5 C19 H191 SING N N 35 
PC5 C19 H192 SING N N 36 
PC5 C19 H193 SING N N 37 
PC5 C7  O1   SING N N 38 
PC5 C7  H71  SING N N 39 
PC5 C7  H72  SING N N 40 
PC5 O1  P1   SING N N 41 
PC5 P1  S2   SING N N 42 
PC5 P1  S3   DOUB N N 43 
PC5 P1  O4   SING N N 44 
PC5 O4  C5   SING N N 45 
PC5 C5  C4   SING N N 46 
PC5 C5  H51  SING N N 47 
PC5 C5  H52  SING N N 48 
PC5 C4  N1   SING N N 49 
PC5 C4  H41  SING N N 50 
PC5 C4  H42  SING N N 51 
PC5 N1  C1   SING N N 52 
PC5 N1  C2   SING N N 53 
PC5 N1  C3   SING N N 54 
PC5 C1  H11  SING N N 55 
PC5 C1  H12  SING N N 56 
PC5 C1  H13  SING N N 57 
PC5 C2  H21  SING N N 58 
PC5 C2  H22  SING N N 59 
PC5 C2  H23  SING N N 60 
PC5 C3  H31  SING N N 61 
PC5 C3  H32  SING N N 62 
PC5 C3  H33  SING N N 63 
# 
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 
PC5 SMILES           ACDLabs              10.04 O=C(OC(COP([S-])(=S)OCC[N+](C)(C)C)COC(=O)CCCC)CCCC                                                                           
PC5 InChI            InChI                1.02b InChI=1/C18H36NO6PS2/c1-6-8-10-17(20)22-14-16(25-18(21)11-9-7-2)15-24-26(27,28)23-13-12-19(3,4)5/h16H,6-15H2,1-5H3/t16-/m1/s1 
PC5 InChIKey         InChI                1.02b WEXRBKRFCBLWEL-MRXNPFEDBO                                                                                                     
PC5 SMILES_CANONICAL CACTVS               3.341 CCCCC(=O)OC[C@H](CO[P]([S-])(=S)OCC[N+](C)(C)C)OC(=O)CCCC                                                                     
PC5 SMILES           CACTVS               3.341 CCCCC(=O)OC[CH](CO[P]([S-])(=S)OCC[N+](C)(C)C)OC(=O)CCCC                                                                      
PC5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCC(=O)OC[C@H](CO[P@@](=S)(OCC[N+](C)(C)C)[S-])OC(=O)CCCC                                                                   
PC5 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCC(=O)OCC(COP(=S)(OCC[N+](C)(C)C)[S-])OC(=O)CCCC                                                                           
# 
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 
PC5 "SYSTEMATIC NAME" ACDLabs              10.04 "O-[(2R)-2,3-bis(pentanoyloxy)propyl] O-[2-(trimethylammonio)ethyl] dithiophosphate"     
PC5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[[(2R)-2,3-di(pentanoyloxy)propoxy]-sulfido-phosphinothioyl]oxyethyl-trimethyl-azanium 
# 
