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                   2020-06-17
_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       Corina
_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    6.784  -0.493  -3.700  O1    AGA   1  
AGA  C1    C1    C   0  1  N  N  N  -160.733  -17.290  -15.250    6.375  -1.360  -2.640  C1    AGA   2  
AGA  C2    C2    C   0  1  N  N  S  -160.765  -18.853  -15.407    5.065  -0.847  -2.038  C2    AGA   3  
AGA  O2    O2    O   0  1  N  N  N  -160.158  -19.484  -14.300    5.290   0.423  -1.423  O2    AGA   4  
AGA  C3    C3    C   0  1  N  N  N  -160.045  -19.324  -16.700    4.563  -1.840  -0.988  C3    AGA   5  
AGA  P1    P1    P   0  1  N  N  N  -159.594  -18.664  -19.223    2.455  -2.234   0.606  P1    AGA   6  
AGA  O3    O3    O  -1  1  N  N  N  -159.819  -19.887  -20.109    2.056  -3.617   0.046  O3    AGA   7  
AGA  O4    O4    O   0  1  N  N  N  -158.113  -18.484  -18.772    3.333  -2.421   1.864  O4    AGA   8  
AGA  O5    O5    O   0  1  N  N  N  -160.482  -18.710  -17.945    3.283  -1.421  -0.510  O5    AGA   9  
AGA  O6    O6    O   0  1  N  N  N  -159.994  -17.302  -19.955    1.128  -1.409   0.996  O6    AGA  10  
AGA  C4    C4    C   0  1  N  N  N  -159.844  -16.052  -19.272    0.236  -1.816   2.036  C4    AGA  11  
AGA  C5    C5    C   0  1  N  N  R  -160.340  -14.946  -20.151   -0.914  -0.813   2.142  C5    AGA  12  
AGA  C6    C6    C   0  1  N  N  N  -160.700  -13.662  -19.448   -0.348   0.594   2.341  C6    AGA  13  
AGA  O7    O7    O   0  1  N  N  N  -161.141  -12.726  -20.449    0.586   0.895   1.270  O7    AGA  14  
AGA  C7    C7    C   0  1  N  N  N  -162.455  -12.463  -20.632    1.175   2.101   1.298  C7    AGA  15  
AGA  O8    O8    O   0  1  N  N  N  -163.363  -13.263  -20.503    0.919   2.879   2.186  O8    AGA  16  
AGA  C8    C8    C   0  1  N  N  N  -162.662  -10.969  -21.044    2.156   2.485   0.220  C8    AGA  17  
AGA  C9    C9    C   0  1  N  N  N  -163.442  -10.334  -22.207    2.677   3.899   0.484  C9    AGA  18  
AGA  C10   C10   C   0  1  N  N  N  -162.622   -9.344  -23.021    3.673   4.288  -0.610  C10   AGA  19  
AGA  C11   C11   C   0  1  N  N  N  -163.300   -7.998  -23.205    4.194   5.702  -0.346  C11   AGA  20  
AGA  O9    O9    O   0  1  N  N  N  -159.437  -14.747  -21.286   -1.703  -0.850   0.923  O9    AGA  21  
AGA  C12   C12   C   0  1  N  N  N  -159.880  -14.553  -22.555   -3.009  -0.561   1.033  C12   AGA  22  
AGA  O10   O10   O   0  1  N  N  N  -161.046  -14.558  -22.899   -3.478  -0.286   2.112  O10   AGA  23  
AGA  C13   C13   C   0  1  N  N  N  -158.782  -14.118  -23.507   -3.890  -0.580  -0.189  C13   AGA  24  
AGA  C14   C14   C   0  1  N  N  N  -158.783  -13.592  -24.940   -5.322  -0.217   0.209  C14   AGA  25  
AGA  C15   C15   C   0  1  N  N  N  -159.533  -12.256  -25.004   -6.217  -0.235  -1.032  C15   AGA  26  
AGA  C16   C16   C   0  1  N  N  N  -159.831  -11.765  -26.413   -7.649   0.128  -0.634  C16   AGA  27  
AGA  C17   C17   C   0  1  N  N  N  -160.592  -10.417  -26.399   -8.543   0.109  -1.875  C17   AGA  28  
AGA  C18   C18   C   0  1  N  N  N  -160.951   -9.808  -27.769   -9.975   0.472  -1.477  C18   AGA  29  
AGA  C19   C19   C   0  1  N  N  N  -161.702   -8.480  -27.591  -10.870   0.454  -2.718  C19   AGA  30  
AGA  HO1   HO1   H   0  1  N  N  N  -161.891  -15.867  -14.529    7.609  -0.759  -4.129  HO1   AGA  31  
AGA  H11   1H1   H   0  1  N  N  N  -160.554  -16.783  -16.227    6.226  -2.367  -3.030  H11   AGA  32  
AGA  H12   2H1   H   0  1  N  N  N  -159.817  -16.951  -14.711    7.146  -1.380  -1.869  H12   AGA  33  
AGA  H2    H2    H   0  1  N  N  N  -161.840  -19.140  -15.467    4.320  -0.743  -2.826  H2    AGA  34  
AGA  HO2   HO2   H   0  1  N  N  N  -160.177  -20.429  -14.394    5.943   0.406  -0.711  HO2   AGA  35  
AGA  H31   1H3   H   0  1  N  N  N  -158.943  -19.195  -16.584    4.477  -2.830  -1.437  H31   AGA  36  
AGA  H32   2H3   H   0  1  N  N  N  -160.112  -20.433  -16.784    5.267  -1.878  -0.157  H32   AGA  37  
AGA  H41   1H4   H   0  1  N  N  N  -160.340  -16.053  -18.273   -0.162  -2.804   1.806  H41   AGA  38  
AGA  H42   2H4   H   0  1  N  N  N  -158.797  -15.881  -18.927    0.775  -1.853   2.983  H42   AGA  39  
AGA  H5    H5    H   0  1  N  N  N  -161.326  -15.292  -20.537   -1.546  -1.074   2.991  H5    AGA  40  
AGA  H61   1H6   H   0  1  N  N  N  -161.445  -13.808  -18.632   -1.162   1.318   2.328  H61   AGA  41  
AGA  H62   2H6   H   0  1  N  N  N  -159.870  -13.264  -18.818    0.169   0.646   3.299  H62   AGA  42  
AGA  H81   1H8   H   0  1  N  N  N  -163.071  -10.479  -20.129    2.990   1.784   0.221  H81   AGA  43  
AGA  H82   2H8   H   0  1  N  N  N  -161.630  -10.557  -21.139    1.659   2.456  -0.750  H82   AGA  44  
AGA  H91   1H9   H   0  1  N  N  N  -163.877  -11.121  -22.865    1.842   4.600   0.483  H91   AGA  45  
AGA  H92   2H9   H   0  1  N  N  N  -164.381   -9.859  -21.839    3.174   3.927   1.454  H92   AGA  46  
AGA  H101  1H10  H   0  0  N  N  N  -161.606   -9.216  -22.578    4.507   3.587  -0.609  H101  AGA  47  
AGA  H102  2H10  H   0  0  N  N  N  -162.341   -9.781  -24.007    3.176   4.260  -1.580  H102  AGA  48  
AGA  H111  1H11  H   0  0  N  N  N  -162.699   -7.272  -23.801    3.359   6.403  -0.347  H111  AGA  49  
AGA  H112  2H11  H   0  0  N  N  N  -164.315   -8.125  -23.647    4.691   5.731   0.624  H112  AGA  50  
AGA  H113  3H11  H   0  0  N  N  N  -163.580   -7.560  -22.218    4.903   5.980  -1.125  H113  AGA  51  
AGA  H131  1H13  H   0  0  N  N  N  -158.223  -13.340  -22.935   -3.520   0.145  -0.915  H131  AGA  52  
AGA  H132  2H13  H   0  0  N  N  N  -158.094  -14.994  -23.543   -3.877  -1.576  -0.632  H132  AGA  53  
AGA  H141  1H14  H   0  0  N  N  N  -157.752  -13.514  -25.358   -5.692  -0.941   0.934  H141  AGA  54  
AGA  H142  2H14  H   0  0  N  N  N  -159.194  -14.337  -25.659   -5.335   0.780   0.651  H142  AGA  55  
AGA  H151  1H15  H   0  0  N  N  N  -160.472  -12.309  -24.405   -5.847   0.489  -1.758  H151  AGA  56  
AGA  H152  2H15  H   0  0  N  N  N  -158.983  -11.474  -24.429   -6.204  -1.231  -1.474  H152  AGA  57  
AGA  H161  1H16  H   0  0  N  N  N  -158.902  -11.701  -27.026   -8.019  -0.597   0.092  H161  AGA  58  
AGA  H162  2H16  H   0  0  N  N  N  -160.378  -12.535  -27.005   -7.661   1.124  -0.191  H162  AGA  59  
AGA  H171  1H17  H   0  0  N  N  N  -161.514  -10.515  -25.780   -8.173   0.834  -2.600  H171  AGA  60  
AGA  H172  2H17  H   0  0  N  N  N  -160.020   -9.672  -25.797   -8.531  -0.887  -2.317  H172  AGA  61  
AGA  H181  1H18  H   0  0  N  N  N  -160.052   -9.691  -28.418  -10.345  -0.252  -0.751  H181  AGA  62  
AGA  H182  2H18  H   0  0  N  N  N  -161.522  -10.524  -28.403   -9.988   1.468  -1.034  H182  AGA  63  
AGA  H191  1H19  H   0  0  N  N  N  -161.961   -8.039  -28.581  -11.890   0.712  -2.434  H191  AGA  64  
AGA  H192  2H19  H   0  0  N  N  N  -162.601   -8.596  -26.941  -10.500   1.178  -3.443  H192  AGA  65  
AGA  H193  3H19  H   0  0  N  N  N  -161.130   -7.763  -26.956  -10.857  -0.543  -3.160  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                 1.03   "InChI=1S/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"  
AGA  InChIKey          InChI                 1.03   UQSXQYRZHMGKIE-DLBZAZTESA-M  
AGA  SMILES_CANONICAL  CACTVS                3.385  "CCCCCCCC(=O)O[C@H](COC(=O)CCCC)CO[P]([O-])(=O)OC[C@@H](O)CO"  
AGA  SMILES            CACTVS                3.385  "CCCCCCCC(=O)O[CH](COC(=O)CCCC)CO[P]([O-])(=O)OC[CH](O)CO"  
AGA  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.5  "CCCCCCCC(=O)O[C@H](COC(=O)CCCC)COP(=O)([O-])OC[C@H](CO)O"  
AGA  SMILES            "OpenEye OEToolkits"  1.7.5  "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"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AGA  "Create component"    2003-08-21  RCSB  
AGA  "Modify descriptor"   2011-06-04  RCSB  
AGA  "Modify descriptor"   2012-01-05  RCSB  
AGA  "Modify coordinates"  2012-01-05  RCSB  
AGA  "Modify synonyms"     2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     AGA
_pdbx_chem_comp_synonyms.name        "PHOSPHATIDYL GLYCEROL"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
