data_3PC
# 
_chem_comp.id                                    3PC 
_chem_comp.name                                  (3S)-3,4-DI-N-HEXANOYLOXYBUTYL-1-PHOSPHOCHOLINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H42 N O7 P" 
_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                        451.534 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3PC 
_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        1P6D 
_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 
3PC C15  C15  C 0  1 N N N 39.456 20.988 -6.223 10.318 -1.746 0.456  C15  3PC 1  
3PC C14  C14  C 0  1 N N N 40.562 21.408 -5.226 9.003  -2.361 -0.027 C14  3PC 2  
3PC C13  C13  C 0  1 N N N 40.091 21.293 -3.780 7.834  -1.474 0.408  C13  3PC 3  
3PC C12  C12  C 0  1 N N N 40.884 22.278 -2.919 6.519  -2.089 -0.075 C12  3PC 4  
3PC C11  C11  C 0  1 N N N 40.039 22.741 -1.715 5.351  -1.202 0.361  C11  3PC 5  
3PC C10  C10  C 0  1 N N N 40.711 23.433 -0.504 4.056  -1.808 -0.115 C10  3PC 6  
3PC O7   O7   O 0  1 N N N 41.921 23.745 -0.547 4.066  -2.843 -0.739 O7   3PC 7  
3PC O6   O6   O 0  1 N N N 39.968 23.746 0.754  2.891  -1.198 0.154  O6   3PC 8  
3PC C9   C9   C 0  1 N N N 40.477 24.421 1.961  1.643  -1.782 -0.305 C9   3PC 9  
3PC C8   C8   C 0  1 N N S 39.364 24.711 3.000  0.475  -0.895 0.131  C8   3PC 10 
3PC O5   O5   O 0  1 N N N 38.113 24.998 2.350  0.567  0.390  -0.539 O5   3PC 11 
3PC C16  C16  C 0  1 N N N 37.736 26.054 1.412  1.249  1.396  0.030  C16  3PC 12 
3PC O8   O8   O 0  1 N N N 38.535 26.979 1.149  1.787  1.232  1.100  O8   3PC 13 
3PC C17  C17  C 0  1 N N N 36.314 26.033 0.801  1.345  2.730  -0.665 C17  3PC 14 
3PC C18  C18  C 0  1 N N N 36.211 26.158 -0.723 2.171  3.692  0.190  C18  3PC 15 
3PC C19  C19  C 0  1 N N N 36.637 24.862 -1.419 2.268  5.046  -0.515 C19  3PC 16 
3PC C20  C20  C 0  1 N N N 36.953 25.160 -2.886 3.095  6.009  0.340  C20  3PC 17 
3PC C21  C21  C 0  1 N N N 36.787 23.915 -3.785 3.192  7.363  -0.366 C21  3PC 18 
3PC C7   C7   C 0  1 N N N 39.104 23.508 3.863  -0.846 -1.572 -0.242 C7   3PC 19 
3PC C6   C6   C 0  1 N N N 39.189 23.425 5.419  -2.013 -0.747 0.303  C6   3PC 20 
3PC P1   P1   P 0  1 N N N 40.839 23.080 6.004  -3.587 -1.553 -0.142 P1   3PC 21 
3PC O2   O2   O -1 1 N N N 41.692 24.224 6.143  -3.577 -3.014 0.360  O2   3PC 22 
3PC O3   O3   O 0  1 N N N 40.987 22.196 7.244  -3.757 -1.537 -1.678 O3   3PC 23 
3PC O1   O1   O 0  1 N N N 41.331 22.057 4.752  -4.809 -0.758 0.542  O1   3PC 24 
3PC C5   C5   C 0  1 N N N 42.667 21.946 4.151  -5.996 -1.501 0.256  C5   3PC 25 
3PC C4   C4   C 0  1 N N N 43.000 20.648 3.323  -7.201 -0.796 0.881  C4   3PC 26 
3PC N1   N1   N 1  1 N N N 42.133 19.884 2.264  -7.417 0.493  0.210  N1   3PC 27 
3PC C1   C1   C 0  1 N N N 41.194 18.854 2.819  -7.537 0.278  -1.238 C1   3PC 28 
3PC C2   C2   C 0  1 N N N 41.246 20.682 1.383  -8.650 1.109  0.717  C2   3PC 29 
3PC C3   C3   C 0  1 N N N 43.090 19.169 1.328  -6.279 1.382  0.481  C3   3PC 30 
3PC H151 1H15 H 0  0 N N N 39.800 21.072 -7.280 10.435 -0.752 0.023  H151 3PC 31 
3PC H152 2H15 H 0  0 N N N 39.074 19.964 -5.999 10.305 -1.670 1.543  H152 3PC 32 
3PC H153 3H15 H 0  0 N N N 38.516 21.564 -6.054 11.150 -2.378 0.146  H153 3PC 33 
3PC H141 1H14 H 0  0 N N N 41.501 20.831 -5.394 9.015  -2.437 -1.114 H141 3PC 34 
3PC H142 2H14 H 0  0 N N N 40.943 22.431 -5.449 8.886  -3.354 0.405  H142 3PC 35 
3PC H131 1H13 H 0  0 N N N 38.989 21.432 -3.679 7.822  -1.398 1.496  H131 3PC 36 
3PC H132 2H13 H 0  0 N N N 40.151 20.248 -3.395 7.951  -0.481 -0.024 H132 3PC 37 
3PC H121 1H12 H 0  0 N N N 41.864 21.854 -2.599 6.532  -2.166 -1.162 H121 3PC 38 
3PC H122 2H12 H 0  0 N N N 41.262 23.139 -3.516 6.402  -3.083 0.358  H122 3PC 39 
3PC H111 1H11 H 0  0 N N N 39.228 23.406 -2.092 5.339  -1.126 1.448  H111 3PC 40 
3PC H112 2H11 H 0  0 N N N 39.457 21.867 -1.339 5.468  -0.209 -0.072 H112 3PC 41 
3PC H91  1H9  H 0  1 N N N 41.311 23.842 2.420  1.655  -1.858 -1.392 H91  3PC 42 
3PC H92  2H9  H 0  1 N N N 41.028 25.353 1.695  1.526  -2.776 0.128  H92  3PC 43 
3PC H8   H8   H 0  1 N N N 39.721 25.578 3.603  0.514  -0.746 1.210  H8   3PC 44 
3PC H171 1H17 H 0  0 N N N 35.778 25.114 1.136  1.825  2.601  -1.634 H171 3PC 45 
3PC H172 2H17 H 0  0 N N N 35.690 26.822 1.282  0.344  3.138  -0.807 H172 3PC 46 
3PC H181 1H18 H 0  0 N N N 35.189 26.475 -1.039 1.691  3.821  1.160  H181 3PC 47 
3PC H182 2H18 H 0  0 N N N 36.787 27.034 -1.101 3.172  3.284  0.332  H182 3PC 48 
3PC H191 1H19 H 0  0 N N N 37.484 24.359 -0.896 2.749  4.917  -1.485 H191 3PC 49 
3PC H192 2H19 H 0  0 N N N 35.879 24.051 -1.305 1.268  5.454  -0.657 H192 3PC 50 
3PC H201 1H20 H 0  0 N N N 36.343 26.013 -3.263 2.614  6.138  1.309  H201 3PC 51 
3PC H202 2H20 H 0  0 N N N 37.969 25.604 -2.996 4.096  5.601  0.482  H202 3PC 52 
3PC H211 1H21 H 0  0 N N N 37.017 24.132 -4.854 3.781  8.049  0.243  H211 3PC 53 
3PC H212 2H21 H 0  0 N N N 37.396 23.061 -3.407 3.673  7.234  -1.336 H212 3PC 54 
3PC H213 3H21 H 0  0 N N N 35.770 23.470 -3.674 2.191  7.771  -0.508 H213 3PC 55 
3PC H71  1H7  H 0  1 N N N 38.083 23.151 3.592  -0.925 -1.640 -1.327 H71  3PC 56 
3PC H72  2H7  H 0  1 N N N 39.771 22.702 3.476  -0.876 -2.573 0.188  H72  3PC 57 
3PC H61  1H6  H 0  1 N N N 38.783 24.350 5.891  -1.934 -0.678 1.388  H61  3PC 58 
3PC H62  2H6  H 0  1 N N N 38.459 22.682 5.819  -1.983 0.254  -0.128 H62  3PC 59 
3PC H51  1H5  H 0  1 N N N 42.858 22.843 3.516  -6.133 -1.566 -0.824 H51  3PC 60 
3PC H52  2H5  H 0  1 N N N 43.437 22.080 4.945  -5.906 -2.504 0.672  H52  3PC 61 
3PC H41  1H4  H 0  1 N N N 43.961 20.871 2.805  -8.088 -1.419 0.763  H41  3PC 62 
3PC H42  2H4  H 0  1 N N N 43.274 19.880 4.083  -7.014 -0.627 1.941  H42  3PC 63 
3PC H11  1H1  H 0  1 N N N 40.577 18.310 2.065  -8.381 -0.381 -1.439 H11  3PC 64 
3PC H12  2H1  H 0  1 N N N 41.755 18.125 3.449  -7.696 1.235  -1.735 H12  3PC 65 
3PC H13  3H1  H 0  1 N N N 40.534 19.315 3.590  -6.621 -0.179 -1.614 H13  3PC 66 
3PC H21  1H2  H 0  1 N N N 40.629 20.138 0.629  -8.561 1.269  1.792  H21  3PC 67 
3PC H22  2H2  H 0  1 N N N 40.578 21.315 2.013  -8.810 2.066  0.220  H22  3PC 68 
3PC H23  3H2  H 0  1 N N N 41.851 21.462 0.865  -9.495 0.450  0.517  H23  3PC 69 
3PC H31  1H3  H 0  1 N N N 42.473 18.625 0.574  -5.403 1.025  -0.061 H31  3PC 70 
3PC H32  2H3  H 0  1 N N N 43.840 19.852 0.866  -6.521 2.393  0.153  H32  3PC 71 
3PC H33  3H3  H 0  1 N N N 43.809 18.505 1.863  -6.068 1.387  1.550  H33  3PC 72 
# 
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 
3PC C15 C14  SING N N 1  
3PC C15 H151 SING N N 2  
3PC C15 H152 SING N N 3  
3PC C15 H153 SING N N 4  
3PC C14 C13  SING N N 5  
3PC C14 H141 SING N N 6  
3PC C14 H142 SING N N 7  
3PC C13 C12  SING N N 8  
3PC C13 H131 SING N N 9  
3PC C13 H132 SING N N 10 
3PC C12 C11  SING N N 11 
3PC C12 H121 SING N N 12 
3PC C12 H122 SING N N 13 
3PC C11 C10  SING N N 14 
3PC C11 H111 SING N N 15 
3PC C11 H112 SING N N 16 
3PC C10 O7   DOUB N N 17 
3PC C10 O6   SING N N 18 
3PC O6  C9   SING N N 19 
3PC C9  C8   SING N N 20 
3PC C9  H91  SING N N 21 
3PC C9  H92  SING N N 22 
3PC C8  O5   SING N N 23 
3PC C8  C7   SING N N 24 
3PC C8  H8   SING N N 25 
3PC O5  C16  SING N N 26 
3PC C16 O8   DOUB N N 27 
3PC C16 C17  SING N N 28 
3PC C17 C18  SING N N 29 
3PC C17 H171 SING N N 30 
3PC C17 H172 SING N N 31 
3PC C18 C19  SING N N 32 
3PC C18 H181 SING N N 33 
3PC C18 H182 SING N N 34 
3PC C19 C20  SING N N 35 
3PC C19 H191 SING N N 36 
3PC C19 H192 SING N N 37 
3PC C20 C21  SING N N 38 
3PC C20 H201 SING N N 39 
3PC C20 H202 SING N N 40 
3PC C21 H211 SING N N 41 
3PC C21 H212 SING N N 42 
3PC C21 H213 SING N N 43 
3PC C7  C6   SING N N 44 
3PC C7  H71  SING N N 45 
3PC C7  H72  SING N N 46 
3PC C6  P1   SING N N 47 
3PC C6  H61  SING N N 48 
3PC C6  H62  SING N N 49 
3PC P1  O2   SING N N 50 
3PC P1  O3   DOUB N N 51 
3PC P1  O1   SING N N 52 
3PC O1  C5   SING N N 53 
3PC C5  C4   SING N N 54 
3PC C5  H51  SING N N 55 
3PC C5  H52  SING N N 56 
3PC C4  N1   SING N N 57 
3PC C4  H41  SING N N 58 
3PC C4  H42  SING N N 59 
3PC N1  C1   SING N N 60 
3PC N1  C2   SING N N 61 
3PC N1  C3   SING N N 62 
3PC C1  H11  SING N N 63 
3PC C1  H12  SING N N 64 
3PC C1  H13  SING N N 65 
3PC C2  H21  SING N N 66 
3PC C2  H22  SING N N 67 
3PC C2  H23  SING N N 68 
3PC C3  H31  SING N N 69 
3PC C3  H32  SING N N 70 
3PC C3  H33  SING N N 71 
# 
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 
3PC SMILES           ACDLabs              10.04 O=P([O-])(OCC[N+](C)(C)C)CCC(OC(=O)CCCCC)COC(=O)CCCCC                                                                             
3PC InChI            InChI                1.02b InChI=1/C21H42NO7P/c1-6-8-10-12-20(23)27-18-19(29-21(24)13-11-9-7-2)14-17-30(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/t19-/m0/s1 
3PC InChIKey         InChI                1.02b BRTDPJPTKQNAET-IBGZPJMEBA                                                                                                         
3PC SMILES_CANONICAL CACTVS               3.341 CCCCCC(=O)OC[C@H](CC[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC                                                                       
3PC SMILES           CACTVS               3.341 CCCCCC(=O)OC[CH](CC[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC                                                                        
3PC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCC(=O)OC[C@H](CC[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC                                                                      
3PC SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCC(=O)OCC(CCP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC                                                                             
# 
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 
3PC "SYSTEMATIC NAME" ACDLabs              10.04 "2-(trimethylammonio)ethyl [(3S)-3,4-bis(hexanoyloxy)butyl]phosphonate" 
3PC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(3S)-3,4-di(hexanoyloxy)butyl]-(2-trimethylazaniumylethoxy)phosphinate 
# 
