data_6PE
# 
_chem_comp.id                                    6PE 
_chem_comp.name                                  1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H33 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                        410.420 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6PE 
_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        1U50 
_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 
6PE O1  O1  O -1 1 N N N 12.172 30.005 10.162 -0.639 3.387  -0.421 O1  6PE 1  
6PE O2  O2  O 0  1 N N N 10.470 28.170 11.282 1.368  2.879  -1.864 O2  6PE 2  
6PE P1  P1  P 0  1 N N N 11.786 28.369 10.260 0.605  2.484  -0.580 P1  6PE 3  
6PE O3  O3  O 0  1 N N N 11.451 27.728 8.776  0.142  0.946  -0.682 O3  6PE 4  
6PE C1  C1  C 0  1 N N N 10.176 28.069 8.258  -0.799 0.868  -1.755 C1  6PE 5  
6PE C2  C2  C 0  1 N N R 9.438  27.017 7.473  -1.281 -0.576 -1.907 C2  6PE 6  
6PE C3  C3  C 0  1 N N N 8.849  27.727 6.266  -0.075 -1.500 -2.085 C3  6PE 7  
6PE O4  O4  O 0  1 N N N 9.690  28.600 5.455  0.847  -1.311 -0.980 O4  6PE 8  
6PE C4  C4  C 0  1 N N N 9.832  28.423 4.029  1.984  -2.022 -0.926 C4  6PE 9  
6PE O5  O5  O 0  1 N N N 11.133 28.594 3.573  2.240  -2.820 -1.797 O5  6PE 10 
6PE C5  C5  C 0  1 N N N 8.710  28.092 3.075  2.942  -1.826 0.221  C5  6PE 11 
6PE C6  C6  C 0  1 N N N 7.984  29.371 2.610  4.148  -2.750 0.043  C6  6PE 12 
6PE C7  C7  C 0  1 N N N 7.389  30.299 3.685  5.120  -2.551 1.208  C7  6PE 13 
6PE C8  C8  C 0  1 N N N 7.936  31.748 3.708  6.326  -3.476 1.029  C8  6PE 14 
6PE C9  C9  C 0  1 N N N 9.477  31.920 3.570  7.298  -3.276 2.194  C9  6PE 15 
6PE O6  O6  O 0  1 N N N 10.306 25.982 6.960  -2.019 -0.967 -0.719 O6  6PE 16 
6PE C10 C10 C 0  1 N N N 9.919  24.588 6.684  -3.345 -0.768 -0.657 C10 6PE 17 
6PE O7  O7  O 0  1 N N N 8.587  24.072 6.968  -3.925 -0.263 -1.590 O7  6PE 18 
6PE C11 C11 C 0  1 N N N 10.956 23.650 6.075  -4.111 -1.174 0.575  C11 6PE 19 
6PE C12 C12 C 0  1 N N N 11.151 22.368 6.887  -5.593 -0.839 0.388  C12 6PE 20 
6PE C13 C13 C 0  1 N N N 11.881 21.219 6.189  -6.371 -1.251 1.640  C13 6PE 21 
6PE C14 C14 C 0  1 N N N 13.243 20.880 6.791  -7.852 -0.917 1.453  C14 6PE 22 
6PE C15 C15 C 0  1 N N N 13.183 20.327 8.213  -8.630 -1.329 2.704  C15 6PE 23 
6PE O8  O8  O 0  1 N N N 13.095 27.563 10.884 1.570  2.671  0.696  O8  6PE 24 
6PE C16 C16 C 0  1 N N N 13.262 27.555 12.313 1.849  4.068  0.801  C16 6PE 25 
6PE C17 C17 C 0  1 N N N 13.977 26.251 12.649 2.767  4.315  2.001  C17 6PE 26 
6PE N1  N1  N 0  1 N N N 13.443 25.536 13.786 4.067  3.676  1.762  N1  6PE 27 
6PE H1  H1  H 0  1 N N N 10.318 28.977 7.636  -0.322 1.191  -2.681 H1  6PE 28 
6PE H2  H2  H 0  1 N N N 9.561  28.403 9.120  -1.650 1.515  -1.540 H2  6PE 29 
6PE H3  H3  H 0  1 N N N 8.723  26.506 8.134  -1.930 -0.652 -2.779 H3  6PE 30 
6PE H4  H4  H 0  1 N N N 8.421  26.968 5.579  0.428  -1.264 -3.023 H4  6PE 31 
6PE H5  H5  H 0  1 N N N 7.984  28.337 6.597  -0.412 -2.537 -2.104 H5  6PE 32 
6PE H6  H6  H 0  1 N N N 7.997  27.394 3.561  2.439  -2.062 1.159  H6  6PE 33 
6PE H7  H7  H 0  1 N N N 9.110  27.532 2.205  3.278  -0.789 0.240  H7  6PE 34 
6PE H8  H8  H 0  1 N N N 8.688  29.964 1.989  4.651  -2.514 -0.895 H8  6PE 35 
6PE H9  H9  H 0  1 N N N 7.169  29.074 1.917  3.811  -3.787 0.024  H9  6PE 36 
6PE H10 H10 H 0  1 N N N 7.543  29.838 4.680  4.617  -2.787 2.145  H10 6PE 37 
6PE H11 H11 H 0  1 N N N 6.285  30.333 3.551  5.456  -1.515 1.227  H11 6PE 38 
6PE H12 H12 H 0  1 N N N 7.440  32.326 2.901  6.829  -3.240 0.092  H12 6PE 39 
6PE H13 H13 H 0  1 N N N 7.609  32.235 4.652  5.989  -4.512 1.010  H13 6PE 40 
6PE H14 H14 H 0  1 N N N 9.997  31.305 4.332  7.634  -2.240 2.213  H14 6PE 41 
6PE H15 H15 H 0  1 N N N 9.805  31.598 2.560  6.795  -3.512 3.131  H15 6PE 42 
6PE H16 H16 H 0  1 N N N 9.752  32.985 3.715  8.157  -3.935 2.067  H16 6PE 43 
6PE H17 H17 H 0  1 N N N 11.924 24.181 5.975  -3.999 -2.246 0.737  H17 6PE 44 
6PE H18 H18 H 0  1 N N N 10.660 23.393 5.036  -3.723 -0.633 1.439  H18 6PE 45 
6PE H19 H19 H 0  1 N N N 11.696 22.621 7.819  -5.706 0.233  0.227  H19 6PE 46 
6PE H20 H20 H 0  1 N N N 10.157 22.006 7.222  -5.981 -1.380 -0.475 H20 6PE 47 
6PE H21 H21 H 0  1 N N N 12.007 21.465 5.113  -6.258 -2.323 1.801  H21 6PE 48 
6PE H22 H22 H 0  1 N N N 11.239 20.314 6.203  -5.982 -0.711 2.503  H22 6PE 49 
6PE H23 H23 H 0  1 N N N 13.762 20.148 6.134  -7.965 0.155  1.291  H23 6PE 50 
6PE H24 H24 H 0  1 N N N 13.887 21.784 6.775  -8.240 -1.457 0.589  H24 6PE 51 
6PE H25 H25 H 0  1 N N N 12.360 19.586 8.299  -8.517 -2.401 2.866  H25 6PE 52 
6PE H26 H26 H 0  1 N N N 14.143 19.830 8.468  -8.241 -0.789 3.568  H26 6PE 53 
6PE H27 H27 H 0  1 N N N 13.001 21.152 8.934  -9.685 -1.091 2.571  H27 6PE 54 
6PE H28 H28 H 0  1 N N N 13.830 28.451 12.641 2.341  4.410  -0.109 H28 6PE 55 
6PE H29 H29 H 0  1 N N N 12.275 27.640 12.816 0.917  4.616  0.938  H29 6PE 56 
6PE H30 H30 H 0  1 N N N 15.054 26.439 12.842 2.908  5.388  2.135  H30 6PE 57 
6PE H31 H31 H 0  1 N N N 13.957 25.563 11.778 2.313  3.894  2.898  H31 6PE 58 
6PE H32 H32 H 0  1 N N N 14.126 25.627 14.644 4.636  3.864  2.574  H32 6PE 59 
6PE H33 H33 H 0  1 N N N 12.461 25.951 14.066 3.903  2.680  1.748  H33 6PE 60 
# 
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 
6PE O1  P1  SING N N 1  
6PE O2  P1  DOUB N N 2  
6PE P1  O3  SING N N 3  
6PE P1  O8  SING N N 4  
6PE O3  C1  SING N N 5  
6PE C1  C2  SING N N 6  
6PE C1  H1  SING N N 7  
6PE C1  H2  SING N N 8  
6PE C2  C3  SING N N 9  
6PE C2  O6  SING N N 10 
6PE C2  H3  SING N N 11 
6PE C3  O4  SING N N 12 
6PE C3  H4  SING N N 13 
6PE C3  H5  SING N N 14 
6PE O4  C4  SING N N 15 
6PE C4  O5  DOUB N N 16 
6PE C4  C5  SING N N 17 
6PE C5  C6  SING N N 18 
6PE C5  H6  SING N N 19 
6PE C5  H7  SING N N 20 
6PE C6  C7  SING N N 21 
6PE C6  H8  SING N N 22 
6PE C6  H9  SING N N 23 
6PE C7  C8  SING N N 24 
6PE C7  H10 SING N N 25 
6PE C7  H11 SING N N 26 
6PE C8  C9  SING N N 27 
6PE C8  H12 SING N N 28 
6PE C8  H13 SING N N 29 
6PE C9  H14 SING N N 30 
6PE C9  H15 SING N N 31 
6PE C9  H16 SING N N 32 
6PE O6  C10 SING N N 33 
6PE C10 O7  DOUB N N 34 
6PE C10 C11 SING N N 35 
6PE C11 C12 SING N N 36 
6PE C11 H17 SING N N 37 
6PE C11 H18 SING N N 38 
6PE C12 C13 SING N N 39 
6PE C12 H19 SING N N 40 
6PE C12 H20 SING N N 41 
6PE C13 C14 SING N N 42 
6PE C13 H21 SING N N 43 
6PE C13 H22 SING N N 44 
6PE C14 C15 SING N N 45 
6PE C14 H23 SING N N 46 
6PE C14 H24 SING N N 47 
6PE C15 H25 SING N N 48 
6PE C15 H26 SING N N 49 
6PE C15 H27 SING N N 50 
6PE O8  C16 SING N N 51 
6PE C16 C17 SING N N 52 
6PE C16 H28 SING N N 53 
6PE C16 H29 SING N N 54 
6PE C17 N1  SING N N 55 
6PE C17 H30 SING N N 56 
6PE C17 H31 SING N N 57 
6PE N1  H32 SING N N 58 
6PE N1  H33 SING N N 59 
# 
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 
6PE SMILES           ACDLabs              10.04 O=C(OCC(OC(=O)CCCCC)COP([O-])(=O)OCCN)CCCCC                                                                                                               
6PE InChI            InChI                1.02b InChI=1/C17H34NO8P/c1-3-5-7-9-16(19)23-13-15(26-17(20)10-8-6-4-2)14-25-27(21,22)24-12-11-18/h15H,3-14,18H2,1-2H3,(H,21,22)/p-1/t15-/m1/s1/fC17H33NO8P/q-1 
6PE InChIKey         InChI                1.02b PELYUHWUVHDSSU-DRMFTQBQDX                                                                                                                                 
6PE SMILES_CANONICAL CACTVS               3.341 CCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCCN)OC(=O)CCCCC                                                                                                         
6PE SMILES           CACTVS               3.341 CCCCCC(=O)OC[CH](CO[P]([O-])(=O)OCCN)OC(=O)CCCCC                                                                                                          
6PE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCCN)OC(=O)CCCCC                                                                                                        
6PE SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCC(=O)OCC(COP(=O)([O-])OCCN)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 
6PE "SYSTEMATIC NAME" ACDLabs              10.04 "2-aminoethyl (2R)-2,3-bis(hexanoyloxy)propyl phosphate"  
6PE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-aminoethyl [(2R)-2,3-di(hexanoyloxy)propyl] phosphate" 
# 
