data_AGA
# 
_chem_comp.id                                    AGA 
_chem_comp.name                                  "(1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H36 O10 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "PHOSPHATIDYL GLYCEROL" 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2003-08-21 
_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                        455.457 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AGA 
_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        1Q16 
_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 
AGA O1   O1   O 0  1 N N N -161.911 -16.812 -14.624 -7.186 -3.031 2.859  O1   AGA 1  
AGA C1   C1   C 0  1 N N N -160.733 -17.290 -15.250 -6.462 -3.125 1.630  C1   AGA 2  
AGA C2   C2   C 0  1 N N S -160.765 -18.853 -15.407 -5.378 -2.046 1.593  C2   AGA 3  
AGA O2   O2   O 0  1 N N N -160.158 -19.484 -14.300 -5.991 -0.756 1.572  O2   AGA 4  
AGA C3   C3   C 0  1 N N N -160.045 -19.324 -16.700 -4.523 -2.225 0.336  C3   AGA 5  
AGA P1   P1   P 0  1 N N N -159.594 -18.664 -19.223 -2.589 -1.535 -0.985 P1   AGA 6  
AGA O3   O3   O -1 1 N N N -159.819 -19.887 -20.109 -2.167 -3.019 -1.066 O3   AGA 7  
AGA O4   O4   O 0  1 N N N -158.113 -18.484 -18.772 -3.453 -1.177 -2.214 O4   AGA 8  
AGA O5   O5   O 0  1 N N N -160.482 -18.710 -17.945 -3.441 -1.292 0.359  O5   AGA 9  
AGA O6   O6   O 0  1 N N N -159.994 -17.302 -19.955 -1.275 -0.605 -0.963 O6   AGA 10 
AGA C4   C4   C 0  1 N N N -159.844 -16.052 -19.272 -0.505 -0.950 -2.116 C4   AGA 11 
AGA C5   C5   C 0  1 N N R -160.340 -14.946 -20.151 0.765  -0.097 -2.155 C5   AGA 12 
AGA C6   C6   C 0  1 N N N -160.700 -13.662 -19.448 0.386  1.384  -2.095 C6   AGA 13 
AGA O7   O7   O 0  1 N N N -161.141 -12.726 -20.449 -0.438 1.626  -0.924 O7   AGA 14 
AGA C7   C7   C 0  1 N N N -162.455 -12.463 -20.632 -0.890 2.863  -0.666 C7   AGA 15 
AGA O8   O8   O 0  1 N N N -163.363 -13.263 -20.503 -0.612 3.775  -1.408 O8   AGA 16 
AGA C8   C8   C 0  1 N N N -162.662 -10.969 -21.044 -1.745 3.114  0.549  C8   AGA 17 
AGA C9   C9   C 0  1 N N N -163.442 -10.334 -22.207 -2.124 4.596  0.610  C9   AGA 18 
AGA C10  C10  C 0  1 N N N -162.622 -9.344  -23.021 -2.992 4.850  1.843  C10  AGA 19 
AGA C11  C11  C 0  1 N N N -163.300 -7.998  -23.205 -3.371 6.332  1.903  C11  AGA 20 
AGA O9   O9   O 0  1 N N N -159.437 -14.747 -21.286 1.606  -0.428 -1.019 O9   AGA 21 
AGA C12  C12  C 0  1 N N N -159.880 -14.553 -22.555 2.940  -0.314 -1.115 C12  AGA 22 
AGA O10  O10  O 0  1 N N N -161.046 -14.558 -22.899 3.441  0.064  -2.148 O10  AGA 23 
AGA C13  C13  C 0  1 N N N -158.782 -14.118 -23.507 3.812  -0.658 0.064  C13  AGA 24 
AGA C14  C14  C 0  1 N N N -158.783 -13.592 -24.940 5.281  -0.443 -0.308 C14  AGA 25 
AGA C15  C15  C 0  1 N N N -159.533 -12.256 -25.004 6.167  -0.792 0.889  C15  AGA 26 
AGA C16  C16  C 0  1 N N N -159.831 -11.765 -26.413 7.635  -0.577 0.517  C16  AGA 27 
AGA C17  C17  C 0  1 N N N -160.592 -10.417 -26.399 8.521  -0.926 1.715  C17  AGA 28 
AGA C18  C18  C 0  1 N N N -160.951 -9.808  -27.769 9.990  -0.712 1.342  C18  AGA 29 
AGA C19  C19  C 0  1 N N N -161.702 -8.480  -27.591 10.876 -1.061 2.540  C19  AGA 30 
AGA HO1  HO1  H 0  1 N N N -161.891 -15.867 -14.529 -7.857 -3.726 2.842  HO1  AGA 31 
AGA H11  1H1  H 0  1 N N N -160.554 -16.783 -16.227 -7.146 -2.982 0.794  H11  AGA 32 
AGA H12  2H1  H 0  1 N N N -159.817 -16.951 -14.711 -5.998 -4.109 1.556  H12  AGA 33 
AGA H2   H2   H 0  1 N N N -161.840 -19.140 -15.467 -4.746 -2.135 2.477  H2   AGA 34 
AGA HO2  HO2  H 0  1 N N N -160.177 -20.429 -14.394 -6.539 -0.719 0.777  HO2  AGA 35 
AGA H31  1H3  H 0  1 N N N -158.943 -19.195 -16.584 -5.136 -2.049 -0.548 H31  AGA 36 
AGA H32  2H3  H 0  1 N N N -160.112 -20.433 -16.784 -4.128 -3.240 0.307  H32  AGA 37 
AGA H41  1H4  H 0  1 N N N -160.340 -16.053 -18.273 -1.094 -0.766 -3.014 H41  AGA 38 
AGA H42  2H4  H 0  1 N N N -158.797 -15.881 -18.927 -0.233 -2.004 -2.069 H42  AGA 39 
AGA H5   H5   H 0  1 N N N -161.326 -15.292 -20.537 1.308  -0.296 -3.079 H5   AGA 40 
AGA H61  1H6  H 0  1 N N N -161.445 -13.808 -18.632 1.291  1.989  -2.033 H61  AGA 41 
AGA H62  2H6  H 0  1 N N N -159.870 -13.264 -18.818 -0.170 1.654  -2.993 H62  AGA 42 
AGA H81  1H8  H 0  1 N N N -163.071 -10.479 -20.129 -2.651 2.510  0.488  H81  AGA 43 
AGA H82  2H8  H 0  1 N N N -161.630 -10.557 -21.139 -1.189 2.845  1.447  H82  AGA 44 
AGA H91  1H9  H 0  1 N N N -163.877 -11.121 -22.865 -1.219 5.200  0.671  H91  AGA 45 
AGA H92  2H9  H 0  1 N N N -164.381 -9.859  -21.839 -2.680 4.865  -0.288 H92  AGA 46 
AGA H101 1H10 H 0  0 N N N -161.606 -9.216  -22.578 -3.897 4.246  1.782  H101 AGA 47 
AGA H102 2H10 H 0  0 N N N -162.341 -9.781  -24.007 -2.436 4.581  2.741  H102 AGA 48 
AGA H111 1H11 H 0  0 N N N -162.699 -7.272  -23.801 -3.989 6.513  2.782  H111 AGA 49 
AGA H112 2H11 H 0  0 N N N -164.315 -8.125  -23.647 -2.465 6.936  1.965  H112 AGA 50 
AGA H113 3H11 H 0  0 N N N -163.580 -7.560  -22.218 -3.927 6.601  1.006  H113 AGA 51 
AGA H131 1H13 H 0  0 N N N -158.223 -13.340 -22.935 3.656  -1.701 0.340  H131 AGA 52 
AGA H132 2H13 H 0  0 N N N -158.094 -14.994 -23.543 3.554  -0.017 0.907  H132 AGA 53 
AGA H141 1H14 H 0  0 N N N -157.752 -13.514 -25.358 5.437  0.600  -0.584 H141 AGA 54 
AGA H142 2H14 H 0  0 N N N -159.194 -14.337 -25.659 5.539  -1.085 -1.151 H142 AGA 55 
AGA H151 1H15 H 0  0 N N N -160.472 -12.309 -24.405 6.011  -1.835 1.165  H151 AGA 56 
AGA H152 2H15 H 0  0 N N N -158.983 -11.474 -24.429 5.908  -0.151 1.732  H152 AGA 57 
AGA H161 1H16 H 0  0 N N N -158.902 -11.701 -27.026 7.791  0.465  0.241  H161 AGA 58 
AGA H162 2H16 H 0  0 N N N -160.378 -12.535 -27.005 7.894  -1.219 -0.325 H162 AGA 59 
AGA H171 1H17 H 0  0 N N N -161.514 -10.515 -25.780 8.365  -1.969 1.990  H171 AGA 60 
AGA H172 2H17 H 0  0 N N N -160.020 -9.672  -25.797 8.263  -0.285 2.557  H172 AGA 61 
AGA H181 1H18 H 0  0 N N N -160.052 -9.691  -28.418 10.146 0.331  1.066  H181 AGA 62 
AGA H182 2H18 H 0  0 N N N -161.522 -10.524 -28.403 10.248 -1.353 0.500  H182 AGA 63 
AGA H191 1H19 H 0  0 N N N -161.961 -8.039  -28.581 10.617 -0.419 3.382  H191 AGA 64 
AGA H192 2H19 H 0  0 N N N -162.601 -8.596  -26.941 10.720 -2.104 2.816  H192 AGA 65 
AGA H193 3H19 H 0  0 N N N -161.130 -7.763  -26.956 11.922 -0.908 2.274  H193 AGA 66 
# 
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 
AGA O1  C1   SING N N 1  
AGA O1  HO1  SING N N 2  
AGA C1  C2   SING N N 3  
AGA C1  H11  SING N N 4  
AGA C1  H12  SING N N 5  
AGA C2  O2   SING N N 6  
AGA C2  C3   SING N N 7  
AGA C2  H2   SING N N 8  
AGA O2  HO2  SING N N 9  
AGA C3  O5   SING N N 10 
AGA C3  H31  SING N N 11 
AGA C3  H32  SING N N 12 
AGA P1  O3   SING N N 13 
AGA P1  O4   DOUB N N 14 
AGA P1  O5   SING N N 15 
AGA P1  O6   SING N N 16 
AGA O6  C4   SING N N 17 
AGA C4  C5   SING N N 18 
AGA C4  H41  SING N N 19 
AGA C4  H42  SING N N 20 
AGA C5  C6   SING N N 21 
AGA C5  O9   SING N N 22 
AGA C5  H5   SING N N 23 
AGA C6  O7   SING N N 24 
AGA C6  H61  SING N N 25 
AGA C6  H62  SING N N 26 
AGA O7  C7   SING N N 27 
AGA C7  O8   DOUB N N 28 
AGA C7  C8   SING N N 29 
AGA C8  C9   SING N N 30 
AGA C8  H81  SING N N 31 
AGA C8  H82  SING N N 32 
AGA C9  C10  SING N N 33 
AGA C9  H91  SING N N 34 
AGA C9  H92  SING N N 35 
AGA C10 C11  SING N N 36 
AGA C10 H101 SING N N 37 
AGA C10 H102 SING N N 38 
AGA C11 H111 SING N N 39 
AGA C11 H112 SING N N 40 
AGA C11 H113 SING N N 41 
AGA O9  C12  SING N N 42 
AGA C12 O10  DOUB N N 43 
AGA C12 C13  SING N N 44 
AGA C13 C14  SING N N 45 
AGA C13 H131 SING N N 46 
AGA C13 H132 SING N N 47 
AGA C14 C15  SING N N 48 
AGA C14 H141 SING N N 49 
AGA C14 H142 SING N N 50 
AGA C15 C16  SING N N 51 
AGA C15 H151 SING N N 52 
AGA C15 H152 SING N N 53 
AGA C16 C17  SING N N 54 
AGA C16 H161 SING N N 55 
AGA C16 H162 SING N N 56 
AGA C17 C18  SING N N 57 
AGA C17 H171 SING N N 58 
AGA C17 H172 SING N N 59 
AGA C18 C19  SING N N 60 
AGA C18 H181 SING N N 61 
AGA C18 H182 SING N N 62 
AGA C19 H191 SING N N 63 
AGA C19 H192 SING N N 64 
AGA C19 H193 SING N N 65 
# 
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 
AGA SMILES           ACDLabs              10.04 O=C(OC(COP([O-])(=O)OCC(O)CO)COC(=O)CCCC)CCCCCCC                                                                                                                             
AGA InChI            InChI                1.02b InChI=1/C19H37O10P/c1-3-5-7-8-9-11-19(23)29-17(14-26-18(22)10-6-4-2)15-28-30(24,25)27-13-16(21)12-20/h16-17,20-21H,3-15H2,1-2H3,(H,24,25)/p-1/t16-,17+/m0/s1/fC19H36O10P/q-1 
AGA InChIKey         InChI                1.02b UQSXQYRZHMGKIE-RKQHMMCWDG                                                                                                                                                    
AGA SMILES_CANONICAL CACTVS               3.341 CCCCCCCC(=O)O[C@H](COC(=O)CCCC)CO[P]([O-])(=O)OC[C@@H](O)CO                                                                                                                  
AGA SMILES           CACTVS               3.341 CCCCCCCC(=O)O[CH](COC(=O)CCCC)CO[P]([O-])(=O)OC[CH](O)CO                                                                                                                     
AGA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCC(=O)O[C@H](COC(=O)CCCC)CO[P@](=O)([O-])OC[C@H](CO)O                                                                                                                  
AGA SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCC(=O)OC(COC(=O)CCCC)COP(=O)([O-])OCC(CO)O                                                                                                                             
# 
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 
AGA "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2,3-dihydroxypropyl (2R)-2-(octanoyloxy)-3-(pentanoyloxy)propyl phosphate"  
AGA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-2,3-dihydroxypropyl] [(2R)-2-octanoyloxy-3-pentanoyloxy-propyl] phosphate" 
# 
