data_PD7
# 
_chem_comp.id                                    PD7 
_chem_comp.name                                  "(2R)-3-(phosphonooxy)propane-1,2-diyl diheptanoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H33 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-07 
_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                        396.413 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PD7 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2ZE9 
_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 
PD7 "O''"  'O"'   O 0 1 N N N -0.962 3.198  32.189 -2.842 -1.139 2.210  "O''"  PD7 1  
PD7 "C''"  'C"'   C 0 1 N N N -0.760 3.920  31.243 -2.499 -0.711 1.134  "C''"  PD7 2  
PD7 "C1''" 'C1"'  C 0 0 N N N -1.575 3.754  29.955 -3.438 -0.788 -0.042 "C1''" PD7 3  
PD7 "C2''" 'C2"'  C 0 0 N N N -2.111 5.008  29.242 -4.748 -1.447 0.393  "C2''" PD7 4  
PD7 "C3''" 'C3"'  C 0 0 N N N -2.754 6.097  30.117 -5.701 -1.526 -0.801 "C3''" PD7 5  
PD7 "C4''" 'C4"'  C 0 0 N N N -4.210 6.420  29.726 -7.011 -2.185 -0.366 "C4''" PD7 6  
PD7 "C5''" 'C5"'  C 0 0 N N N -4.751 7.647  30.464 -7.964 -2.264 -1.560 "C5''" PD7 7  
PD7 "C6''" 'C6"'  C 0 0 N N N -5.638 8.519  29.582 -9.274 -2.924 -1.125 "C6''" PD7 8  
PD7 O3     O3     O 0 1 N N N 0.264  4.903  31.497 -1.283 -0.161 0.988  O3     PD7 9  
PD7 C3     C3     C 0 1 N N N 0.721  5.069  32.844 -0.435 -0.115 2.165  C3     PD7 10 
PD7 C2     C2     C 0 1 N N R 2.216  5.323  32.748 0.900  0.542  1.806  C2     PD7 11 
PD7 C1     C1     C 0 1 N N N 2.979  4.898  34.002 0.642  1.916  1.186  C1     PD7 12 
PD7 O3P    O3P    O 0 1 N N N 4.201  5.625  34.163 -0.242 1.778  0.072  O3P    PD7 13 
PD7 P      P      P 0 1 N N N 5.240  5.403  35.395 -0.731 3.026  -0.820 P      PD7 14 
PD7 O4P    O4P    O 0 1 N N N 4.416  5.071  36.625 -1.626 4.013  0.083  O4P    PD7 15 
PD7 O1P    O1P    O 0 1 N N N 6.134  4.249  34.978 0.449  3.759  -1.332 O1P    PD7 16 
PD7 O2P    O2P    O 0 1 N N N 5.995  6.693  35.470 -1.608 2.489  -2.059 O2P    PD7 17 
PD7 O2     O2     O 0 1 N N N 2.378  6.697  32.446 1.610  -0.294 0.854  O2     PD7 18 
PD7 "C'"   "C'"   C 0 1 N N N 2.827  6.840  31.082 2.951  -0.253 0.888  "C'"   PD7 19 
PD7 "O'"   "O'"   O 0 1 N N N 3.256  5.847  30.515 3.513  0.458  1.687  "O'"   PD7 20 
PD7 "C1'"  "C1'"  C 0 1 N N N 2.777  8.201  30.398 3.755  -1.093 -0.071 "C1'"  PD7 21 
PD7 "C2'"  "C2'"  C 0 1 N N N 1.351  8.740  30.337 5.247  -0.862 0.177  "C2'"  PD7 22 
PD7 "C3'"  "C3'"  C 0 1 N N N 1.042  9.227  28.922 6.063  -1.715 -0.797 "C3'"  PD7 23 
PD7 "C4'"  "C4'"  C 0 1 N N N -0.455 9.069  28.596 7.555  -1.484 -0.549 "C4'"  PD7 24 
PD7 "C5'"  "C5'"  C 0 1 N N N -0.765 8.118  27.430 8.372  -2.337 -1.522 "C5'"  PD7 25 
PD7 "C6'"  "C6'"  C 0 1 N N N -1.793 8.674  26.447 9.864  -2.106 -1.275 "C6'"  PD7 26 
PD7 "H1''" 'H1"'  H 0 0 N N N -0.917 3.245  29.235 -3.642 0.218  -0.411 "H1''" PD7 27 
PD7 H1AA   'H1"A' H 0 0 N N N -2.481 3.220  30.277 -2.979 -1.379 -0.835 H1AA   PD7 28 
PD7 "H2''" 'H2"'  H 0 0 N N N -1.257 5.473  28.727 -4.543 -2.453 0.761  "H2''" PD7 29 
PD7 H2AA   'H2"A' H 0 0 N N N -2.922 4.645  28.594 -5.206 -0.856 1.186  H2AA   PD7 30 
PD7 "H3''" 'H3"'  H 0 0 N N N -2.749 5.746  31.160 -5.905 -0.521 -1.170 "H3''" PD7 31 
PD7 H3AA   'H3"A' H 0 0 N N N -2.167 7.017  29.976 -5.242 -2.117 -1.594 H3AA   PD7 32 
PD7 "H4''" 'H4"'  H 0 0 N N N -4.246 6.618  28.645 -6.806 -3.191 0.002  "H4''" PD7 33 
PD7 H4AA   'H4"A' H 0 0 N N N -4.834 5.557  30.002 -7.469 -1.594 0.427  H4AA   PD7 34 
PD7 "H5''" 'H5"'  H 0 0 N N N -5.346 7.302  31.322 -8.168 -1.259 -1.929 "H5''" PD7 35 
PD7 H5AA   'H5"A' H 0 0 N N N -3.890 8.255  30.778 -7.505 -2.855 -2.353 H5AA   PD7 36 
PD7 "H6''" 'H6"'  H 0 0 N N N -6.583 8.729  30.105 -9.069 -3.929 -0.757 "H6''" PD7 37 
PD7 H6AA   'H6"A' H 0 0 N N N -5.121 9.465  29.364 -9.732 -2.332 -0.333 H6AA   PD7 38 
PD7 H6AB   'H6"B' H 0 0 N N N -5.850 7.992  28.640 -9.953 -2.979 -1.976 H6AB   PD7 39 
PD7 H3     H3     H 0 1 N N N 0.213  5.918  33.325 -0.927 0.466  2.945  H3     PD7 40 
PD7 H3A    H3A    H 0 1 N N N 0.502  4.181  33.455 -0.256 -1.128 2.524  H3A    PD7 41 
PD7 H2     H2     H 0 1 N N N 2.655  4.701  31.954 1.502  0.657  2.707  H2     PD7 42 
PD7 H1     H1     H 0 1 N N N 2.342  5.084  34.880 0.190  2.572  1.930  H1     PD7 43 
PD7 H1A    H1A    H 0 1 N N N 3.229  3.832  33.902 1.586  2.346  0.849  H1A    PD7 44 
PD7 HO4P   HO4P   H 0 0 N N N 4.988  5.002  37.380 -2.418 3.599  0.453  HO4P   PD7 45 
PD7 HO2P   HO2P   H 0 0 N N N 6.155  6.914  36.380 -1.937 3.188  -2.640 HO2P   PD7 46 
PD7 "H1'"  "H1'"  H 0 1 N N N 3.400  8.907  30.966 3.520  -2.146 0.083  "H1'"  PD7 47 
PD7 "H1'A" "H1'A" H 0 0 N N N 3.150  8.087  29.369 3.509  -0.812 -1.095 "H1'A" PD7 48 
PD7 "H2'"  "H2'"  H 0 1 N N N 0.647  7.940  30.609 5.482  0.191  0.022  "H2'"  PD7 49 
PD7 "H2'A" "H2'A" H 0 0 N N N 1.249  9.579  31.041 5.493  -1.143 1.201  "H2'A" PD7 50 
PD7 "H3'"  "H3'"  H 0 1 N N N 1.314  10.290 28.843 5.828  -2.768 -0.642 "H3'"  PD7 51 
PD7 "H3'A" "H3'A" H 0 0 N N N 1.622  8.622  28.209 5.817  -1.434 -1.821 "H3'A" PD7 52 
PD7 "H4'"  "H4'"  H 0 1 N N N -0.953 8.672  29.493 7.791  -0.431 -0.703 "H4'"  PD7 53 
PD7 "H4'A" "H4'A" H 0 0 N N N -0.815 10.063 28.292 7.802  -1.765 0.475  "H4'A" PD7 54 
PD7 "H5'"  "H5'"  H 0 1 N N N 0.170  7.934  26.880 8.136  -3.390 -1.368 "H5'"  PD7 55 
PD7 "H5'A" "H5'A" H 0 0 N N N -1.191 7.201  27.862 8.125  -2.056 -2.546 "H5'A" PD7 56 
PD7 "H6'"  "H6'"  H 0 1 N N N -2.757 8.808  26.960 10.099 -1.053 -1.429 "H6'"  PD7 57 
PD7 "H6'A" "H6'A" H 0 0 N N N -1.445 9.644  26.062 10.110 -2.387 -0.251 "H6'A" PD7 58 
PD7 "H6'B" "H6'B" H 0 0 N N N -1.918 7.971  25.610 10.445 -2.714 -1.968 "H6'B" PD7 59 
# 
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 
PD7 "C''"  "O''"  DOUB N N 1  
PD7 "C1''" "C''"  SING N N 2  
PD7 "C''"  O3     SING N N 3  
PD7 "C2''" "C1''" SING N N 4  
PD7 "C1''" "H1''" SING N N 5  
PD7 "C1''" H1AA   SING N N 6  
PD7 "C2''" "C3''" SING N N 7  
PD7 "C2''" "H2''" SING N N 8  
PD7 "C2''" H2AA   SING N N 9  
PD7 "C4''" "C3''" SING N N 10 
PD7 "C3''" "H3''" SING N N 11 
PD7 "C3''" H3AA   SING N N 12 
PD7 "C4''" "C5''" SING N N 13 
PD7 "C4''" "H4''" SING N N 14 
PD7 "C4''" H4AA   SING N N 15 
PD7 "C6''" "C5''" SING N N 16 
PD7 "C5''" "H5''" SING N N 17 
PD7 "C5''" H5AA   SING N N 18 
PD7 "C6''" "H6''" SING N N 19 
PD7 "C6''" H6AA   SING N N 20 
PD7 "C6''" H6AB   SING N N 21 
PD7 O3     C3     SING N N 22 
PD7 C2     C3     SING N N 23 
PD7 C3     H3     SING N N 24 
PD7 C3     H3A    SING N N 25 
PD7 O2     C2     SING N N 26 
PD7 C2     C1     SING N N 27 
PD7 C2     H2     SING N N 28 
PD7 C1     O3P    SING N N 29 
PD7 C1     H1     SING N N 30 
PD7 C1     H1A    SING N N 31 
PD7 O3P    P      SING N N 32 
PD7 O1P    P      DOUB N N 33 
PD7 P      O2P    SING N N 34 
PD7 P      O4P    SING N N 35 
PD7 O4P    HO4P   SING N N 36 
PD7 O2P    HO2P   SING N N 37 
PD7 "C'"   O2     SING N N 38 
PD7 "C1'"  "C'"   SING N N 39 
PD7 "O'"   "C'"   DOUB N N 40 
PD7 "C2'"  "C1'"  SING N N 41 
PD7 "C1'"  "H1'"  SING N N 42 
PD7 "C1'"  "H1'A" SING N N 43 
PD7 "C3'"  "C2'"  SING N N 44 
PD7 "C2'"  "H2'"  SING N N 45 
PD7 "C2'"  "H2'A" SING N N 46 
PD7 "C4'"  "C3'"  SING N N 47 
PD7 "C3'"  "H3'"  SING N N 48 
PD7 "C3'"  "H3'A" SING N N 49 
PD7 "C5'"  "C4'"  SING N N 50 
PD7 "C4'"  "H4'"  SING N N 51 
PD7 "C4'"  "H4'A" SING N N 52 
PD7 "C6'"  "C5'"  SING N N 53 
PD7 "C5'"  "H5'"  SING N N 54 
PD7 "C5'"  "H5'A" SING N N 55 
PD7 "C6'"  "H6'"  SING N N 56 
PD7 "C6'"  "H6'A" SING N N 57 
PD7 "C6'"  "H6'B" SING N N 58 
# 
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 
PD7 SMILES           ACDLabs              10.04 O=P(O)(OCC(OC(=O)CCCCCC)COC(=O)CCCCCC)O                                                                                                      
PD7 InChI            InChI                1.02b InChI=1/C17H33O8P/c1-3-5-7-9-11-16(18)23-13-15(14-24-26(20,21)22)25-17(19)12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H2,20,21,22)/t15-/m1/s1/f/h20-21H 
PD7 InChIKey         InChI                1.02b JAXUAGQDLYDLQB-KYCGLRNMDS                                                                                                                    
PD7 SMILES_CANONICAL CACTVS               3.341 CCCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCCC                                                                                                
PD7 SMILES           CACTVS               3.341 CCCCCCC(=O)OC[CH](CO[P](O)(O)=O)OC(=O)CCCCCC                                                                                                 
PD7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC                                                                                                  
PD7 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCC                                                                                                      
# 
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 
PD7 "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-3-(phosphonooxy)propane-1,2-diyl diheptanoate"          
PD7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-1-heptanoyloxy-3-phosphonooxy-propan-2-yl] heptanoate" 
# 
