data_PGM
#

_chem_comp.id                                   PGM
_chem_comp.name                                 "1-MYRISTOYL-2-HYDROXY-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL)]"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H44 O9 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        LYSOPHOSPHATIDYLGLYCEROL
_chem_comp.pdbx_formal_charge                   -1
_chem_comp.pdbx_initial_date                    2002-12-12
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       483.553
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    PGM
_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       1N89
_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
PGM  C1    C1    C   0  1  N  N  N  -4.626  -8.785  15.980  -12.983  -0.907  -0.135  C1    PGM   1  
PGM  O1    O1    O   0  1  N  N  N  -5.901  -9.368  16.088  -13.719  -2.115  -0.340  O1    PGM   2  
PGM  C2    C2    C   0  1  N  N  S  -4.514  -8.115  14.682  -11.494  -1.233  -0.008  C2    PGM   3  
PGM  O2    O2    O   0  1  N  N  N  -3.192  -8.229  14.219  -11.276  -2.013   1.169  O2    PGM   4  
PGM  C3    C3    C   0  1  N  N  N  -4.872  -6.697  14.765  -10.694   0.068   0.087  C3    PGM   5  
PGM  O4    O4    O   0  1  N  N  N  -4.453  -6.052  13.554   -9.297  -0.231   0.089  O4    PGM   6  
PGM  P5    P5    P   0  1  N  N  N  -5.571  -5.662  12.472   -8.157   0.902   0.177  P5    PGM   7  
PGM  O5A   O5A   O   0  1  N  N  N  -6.138  -6.899  11.889   -8.365   1.932  -0.956  O5A   PGM   8  
PGM  O5B   O5B   O  -1  1  N  N  N  -6.506  -4.698  13.091   -8.247   1.617   1.545  O5B   PGM   9  
PGM  O6    O6    O   0  1  N  N  N  -4.771  -4.895  11.317   -6.707   0.220   0.023  O6    PGM  10  
PGM  C7    C7    C   0  1  N  N  N  -5.517  -4.403  10.127   -5.495   0.973  -0.045  C7    PGM  11  
PGM  C8    C8    C   0  1  N  N  S  -4.674  -4.071   8.976   -4.308   0.019  -0.190  C8    PGM  12  
PGM  O8    O8    O   0  1  N  N  N  -4.502  -5.067   7.998   -4.398  -0.666  -1.441  O8    PGM  13  
PGM  C9    C9    C   0  1  N  N  N  -5.092  -2.849   8.336   -3.003   0.816  -0.138  C9    PGM  14  
PGM  OQ1   OQ1   O   0  1  N  N  N  -4.809  -0.014   7.540   -0.521   1.644  -0.065  OQ1   PGM  15  
PGM  OQ2   OQ2   O   0  1  N  N  N  -3.987  -1.843   8.332   -1.876  -0.100  -0.156  OQ2   PGM  16  
PGM  CA    CA    C   0  1  N  N  N  -3.983  -0.990   7.498   -0.649   0.444  -0.115  CA    PGM  17  
PGM  CB    CB    C   0  1  N  N  N  -2.954  -0.905   6.454    0.568  -0.444  -0.131  CB    PGM  18  
PGM  CC    CC    C   0  1  N  N  N  -3.420  -1.153   5.044    1.830   0.420  -0.076  CC    PGM  19  
PGM  CD    CD    C   0  1  N  N  N  -2.357  -1.659   4.109    3.066  -0.481  -0.093  CD    PGM  20  
PGM  CE    CE    C   0  1  N  N  N  -1.918  -0.659   3.082    4.328   0.383  -0.038  CE    PGM  21  
PGM  CF    CF    C   0  1  N  N  N  -0.482  -0.244   3.200    5.564  -0.518  -0.054  CF    PGM  22  
PGM  CG    CG    C   0  1  N  N  N   0.086   0.397   1.967    6.826   0.346   0.000  CG    PGM  23  
PGM  CH    CH    C   0  1  N  N  N   1.294   1.244   2.191    8.062  -0.555  -0.016  CH    PGM  24  
PGM  CI    CI    C   0  1  N  N  N   2.108   1.523   0.971    9.324   0.310   0.039  CI    PGM  25  
PGM  CJ    CJ    C   0  1  N  N  N   2.257   2.970   0.637   10.560  -0.591   0.022  CJ    PGM  26  
PGM  CK    CK    C   0  1  N  N  N   1.510   3.430  -0.572   11.822   0.273   0.077  CK    PGM  27  
PGM  CL    CL    C   0  1  N  N  N   1.860   4.805  -1.053   13.058  -0.628   0.061  CL    PGM  28  
PGM  CM    CM    C   0  1  N  N  N   0.805   5.484  -1.866   14.319   0.236   0.115  CM    PGM  29  
PGM  CN    CN    C   0  1  N  N  N   1.102   5.599  -3.327   15.556  -0.665   0.099  CN    PGM  30  
PGM  CO    CO    C   0  1  N  N  N   0.893   6.958  -3.914   16.817   0.199   0.154  CO    PGM  31  
PGM  CP    CP    C   0  1  N  N  N   2.061   7.481  -4.697   18.054  -0.702   0.137  CP    PGM  32  
PGM  HC11  1HC1  H   0  0  N  N  N  -4.398  -8.101  16.831  -13.138  -0.239  -0.982  HC11  PGM  33  
PGM  HC12  2HC1  H   0  0  N  N  N  -3.806  -9.522  16.148  -13.329  -0.422   0.778  HC12  PGM  34  
PGM  HO1   HO1   H   0  1  N  N  N  -5.973  -9.802  16.929  -14.673  -1.984  -0.430  HO1   PGM  35  
PGM  HC2   HC2   H   0  1  N  N  N  -5.225  -8.607  13.978  -11.169  -1.796  -0.882  HC2   PGM  36  
PGM  HO2   HO2   H   0  1  N  N  N  -3.119  -7.794  13.377  -11.542  -1.573   1.988  HO2   PGM  37  
PGM  HC31  1HC3  H   0  0  N  N  N  -5.954  -6.540  14.981  -10.929   0.702  -0.768  HC31  PGM  38  
PGM  HC32  2HC3  H   0  0  N  N  N  -4.461  -6.204  15.677  -10.955   0.589   1.008  HC32  PGM  39  
PGM  HC71  1HC7  H   0  0  N  N  N  -6.304  -5.135   9.832   -5.531   1.642  -0.905  HC71  PGM  40  
PGM  HC72  2HC7  H   0  0  N  N  N  -6.157  -3.533  10.402   -5.380   1.560   0.867  HC72  PGM  41  
PGM  HC8   HC8   H   0  1  N  N  N  -3.672  -3.953   9.452   -4.324  -0.707   0.623  HC8   PGM  42  
PGM  HO8   HO8   H   0  1  N  N  N  -3.955  -4.851   7.251   -4.390  -0.081  -2.211  HO8   PGM  43  
PGM  HC91  1HC9  H   0  0  N  N  N  -5.482  -3.035   7.308   -2.947   1.479  -1.001  HC91  PGM  44  
PGM  HC92  2HC9  H   0  0  N  N  N  -6.020  -2.439   8.798   -2.976   1.407   0.777  HC92  PGM  45  
PGM  HCB1  1HCB  H   0  0  N  N  N  -2.436   0.080   6.513    0.545  -1.108   0.733  HCB1  PGM  46  
PGM  HCB2  2HCB  H   0  0  N  N  N  -2.109  -1.590   6.699    0.574  -1.037  -1.045  HCB2  PGM  47  
PGM  HCC1  1HCC  H   0  0  N  N  N  -4.296  -1.842   5.042    1.853   1.084  -0.940  HCC1  PGM  48  
PGM  HCC2  2HCC  H   0  0  N  N  N  -3.896  -0.234   4.627    1.825   1.013   0.838  HCC2  PGM  49  
PGM  HCD1  1HCD  H   0  0  N  N  N  -1.480  -2.039   4.683    3.043  -1.145   0.771  HCD1  PGM  50  
PGM  HCD2  2HCD  H   0  0  N  N  N  -2.686  -2.604   3.618    3.072  -1.074  -1.007  HCD2  PGM  51  
PGM  HCE1  1HCE  H   0  0  N  N  N  -2.131  -1.036   2.054    4.351   1.048  -0.902  HCE1  PGM  52  
PGM  HCE2  2HCE  H   0  0  N  N  N  -2.584   0.234   3.098    4.323   0.976   0.877  HCE2  PGM  53  
PGM  HCF1  1HCF  H   0  0  N  N  N  -0.342   0.422   4.082    5.541  -1.182   0.809  HCF1  PGM  54  
PGM  HCF2  2HCF  H   0  0  N  N  N   0.147  -1.109   3.511    5.570  -1.111  -0.969  HCF2  PGM  55  
PGM  HCG1  1HCG  H   0  0  N  N  N   0.298  -0.378   1.194    6.849   1.011  -0.863  HCG1  PGM  56  
PGM  HCG2  2HCG  H   0  0  N  N  N  -0.702   0.984   1.441    6.820   0.939   0.915  HCG2  PGM  57  
PGM  HCH1  1HCH  H   0  0  N  N  N   1.006   2.200   2.687    8.039  -1.219   0.848  HCH1  PGM  58  
PGM  HCH2  2HCH  H   0  0  N  N  N   1.934   0.796   2.986    8.068  -1.148  -0.930  HCH2  PGM  59  
PGM  HCI1  1HCI  H   0  0  N  N  N   3.109   1.040   1.056    9.347   0.974  -0.825  HCI1  PGM  60  
PGM  HCI2  2HCI  H   0  0  N  N  N   1.698   0.964   0.097    9.318   0.903   0.953  HCI2  PGM  61  
PGM  HCJ1  1HCJ  H   0  0  N  N  N   1.980   3.595   1.517   10.537  -1.256   0.886  HCJ1  PGM  62  
PGM  HCJ2  2HCJ  H   0  0  N  N  N   3.336   3.230   0.540   10.565  -1.185  -0.892  HCJ2  PGM  63  
PGM  HCK1  1HCK  H   0  0  N  N  N   1.628   2.692  -1.399   11.845   0.937  -0.787  HCK1  PGM  64  
PGM  HCK2  2HCK  H   0  0  N  N  N   0.411   3.352  -0.396   11.816   0.866   0.992  HCK2  PGM  65  
PGM  HCL1  1HCL  H   0  0  N  N  N   2.153   5.449  -0.191   13.035  -1.293   0.925  HCL1  PGM  66  
PGM  HCL2  2HCL  H   0  0  N  N  N   2.821   4.780  -1.616   13.063  -1.222  -0.854  HCL2  PGM  67  
PGM  HCM1  1HCM  H   0  0  N  N  N  -0.179   4.982  -1.713   14.343   0.900  -0.748  HCM1  PGM  68  
PGM  HCM2  2HCM  H   0  0  N  N  N   0.580   6.489  -1.440   14.314   0.829   1.030  HCM2  PGM  69  
PGM  HCN1  1HCN  H   0  0  N  N  N   2.138   5.245  -3.536   15.533  -1.330   0.963  HCN1  PGM  70  
PGM  HCN2  2HCN  H   0  0  N  N  N   0.517   4.840  -3.898   15.561  -1.258  -0.815  HCN2  PGM  71  
PGM  HCO1  1HCO  H   0  0  N  N  N  -0.031   6.974  -4.537   16.840   0.863  -0.710  HCO1  PGM  72  
PGM  HCO2  2HCO  H   0  0  N  N  N   0.600   7.684  -3.119   16.812   0.792   1.068  HCO2  PGM  73  
PGM  HCP1  1HCP  H   0  0  N  N  N   1.905   8.494  -5.134   18.059  -1.295  -0.777  HCP1  PGM  74  
PGM  HCP2  2HCP  H   0  0  N  N  N   2.985   7.464  -4.074   18.953  -0.087   0.176  HCP2  PGM  75  
PGM  HCP3  3HCP  H   0  0  N  N  N   2.353   6.755  -5.491   18.031  -1.367   1.001  HCP3  PGM  76  
#   #
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
PGM  C1   O1    SING  N  N   1  
PGM  C1   C2    SING  N  N   2  
PGM  C1   HC11  SING  N  N   3  
PGM  C1   HC12  SING  N  N   4  
PGM  O1   HO1   SING  N  N   5  
PGM  C2   O2    SING  N  N   6  
PGM  C2   C3    SING  N  N   7  
PGM  C2   HC2   SING  N  N   8  
PGM  O2   HO2   SING  N  N   9  
PGM  C3   O4    SING  N  N  10  
PGM  C3   HC31  SING  N  N  11  
PGM  C3   HC32  SING  N  N  12  
PGM  O4   P5    SING  N  N  13  
PGM  P5   O5A   DOUB  N  N  14  
PGM  P5   O5B   SING  N  N  15  
PGM  P5   O6    SING  N  N  16  
PGM  O6   C7    SING  N  N  17  
PGM  C7   C8    SING  N  N  18  
PGM  C7   HC71  SING  N  N  19  
PGM  C7   HC72  SING  N  N  20  
PGM  C8   O8    SING  N  N  21  
PGM  C8   C9    SING  N  N  22  
PGM  C8   HC8   SING  N  N  23  
PGM  O8   HO8   SING  N  N  24  
PGM  C9   OQ2   SING  N  N  25  
PGM  C9   HC91  SING  N  N  26  
PGM  C9   HC92  SING  N  N  27  
PGM  OQ1  CA    DOUB  N  N  28  
PGM  OQ2  CA    SING  N  N  29  
PGM  CA   CB    SING  N  N  30  
PGM  CB   CC    SING  N  N  31  
PGM  CB   HCB1  SING  N  N  32  
PGM  CB   HCB2  SING  N  N  33  
PGM  CC   CD    SING  N  N  34  
PGM  CC   HCC1  SING  N  N  35  
PGM  CC   HCC2  SING  N  N  36  
PGM  CD   CE    SING  N  N  37  
PGM  CD   HCD1  SING  N  N  38  
PGM  CD   HCD2  SING  N  N  39  
PGM  CE   CF    SING  N  N  40  
PGM  CE   HCE1  SING  N  N  41  
PGM  CE   HCE2  SING  N  N  42  
PGM  CF   CG    SING  N  N  43  
PGM  CF   HCF1  SING  N  N  44  
PGM  CF   HCF2  SING  N  N  45  
PGM  CG   CH    SING  N  N  46  
PGM  CG   HCG1  SING  N  N  47  
PGM  CG   HCG2  SING  N  N  48  
PGM  CH   CI    SING  N  N  49  
PGM  CH   HCH1  SING  N  N  50  
PGM  CH   HCH2  SING  N  N  51  
PGM  CI   CJ    SING  N  N  52  
PGM  CI   HCI1  SING  N  N  53  
PGM  CI   HCI2  SING  N  N  54  
PGM  CJ   CK    SING  N  N  55  
PGM  CJ   HCJ1  SING  N  N  56  
PGM  CJ   HCJ2  SING  N  N  57  
PGM  CK   CL    SING  N  N  58  
PGM  CK   HCK1  SING  N  N  59  
PGM  CK   HCK2  SING  N  N  60  
PGM  CL   CM    SING  N  N  61  
PGM  CL   HCL1  SING  N  N  62  
PGM  CL   HCL2  SING  N  N  63  
PGM  CM   CN    SING  N  N  64  
PGM  CM   HCM1  SING  N  N  65  
PGM  CM   HCM2  SING  N  N  66  
PGM  CN   CO    SING  N  N  67  
PGM  CN   HCN1  SING  N  N  68  
PGM  CN   HCN2  SING  N  N  69  
PGM  CO   CP    SING  N  N  70  
PGM  CO   HCO1  SING  N  N  71  
PGM  CO   HCO2  SING  N  N  72  
PGM  CP   HCP1  SING  N  N  73  
PGM  CP   HCP2  SING  N  N  74  
PGM  CP   HCP3  SING  N  N  75  
#   #
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
PGM  SMILES            ACDLabs               10.04  "O=C(OCC(O)COP([O-])(=O)OCC(O)CO)CCCCCCCCCCCCCCC"  
PGM  InChI             InChI                 1.03   "InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1/t20-,21-/m0/s1"  
PGM  InChIKey          InChI                 1.03   BVJSKAUUFXBDOB-SFTDATJTSA-M  
PGM  SMILES_CANONICAL  CACTVS                3.385  "CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P]([O-])(=O)OC[C@@H](O)CO"  
PGM  SMILES            CACTVS                3.385  "CCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P]([O-])(=O)OC[CH](O)CO"  
PGM  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.5  "CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OC[C@H](CO)O)O"  
PGM  SMILES            "OpenEye OEToolkits"  1.7.5  "CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(CO)O)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
PGM  "SYSTEMATIC NAME"  ACDLabs               10.04  "(2S)-2,3-dihydroxypropyl (2S)-3-(hexadecanoyloxy)-2-hydroxypropyl phosphate"  
PGM  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "[(2S)-2,3-dihydroxypropyl] [(2S)-3-hexadecanoyloxy-2-hydroxy-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
PGM  "Create component"    2002-12-12  RCSB  
PGM  "Modify descriptor"   2011-06-04  RCSB  
PGM  "Modify descriptor"   2012-01-05  RCSB  
PGM  "Modify coordinates"  2012-01-05  RCSB  
PGM  "Modify synonyms"     2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     PGM
_pdbx_chem_comp_synonyms.name        LYSOPHOSPHATIDYLGLYCEROL
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
