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                    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                        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        ? 
_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 -12.927 0.509  -0.148 C1   PGM 1  
PGM O1   O1   O 0  1 N N N -5.901 -9.368 16.088 -14.136 -0.252 -0.195 O1   PGM 2  
PGM C2   C2   C 0  1 N N S -4.514 -8.115 14.682 -11.745 -0.427 0.110  C2   PGM 3  
PGM O2   O2   O 0  1 N N N -3.192 -8.229 14.219 -11.874 -1.011 1.408  O2   PGM 4  
PGM C3   C3   C 0  1 N N N -4.872 -6.697 14.765 -10.439 0.368  0.037  C3   PGM 5  
PGM O4   O4   O 0  1 N N N -4.453 -6.052 13.554 -9.331  -0.525 0.162  O4   PGM 6  
PGM P5   P5   P 0  1 N N N -5.571 -5.662 12.472 -7.998  0.374  0.076  P5   PGM 7  
PGM O5A  O5A  O 0  1 N N N -6.138 -6.899 11.889 -7.938  1.324  1.293  O5A  PGM 8  
PGM O5B  O5B  O -1 1 N N N -6.506 -4.698 13.091 -8.020  1.206  -1.226 O5B  PGM 9  
PGM O6   O6   O 0  1 N N N -4.771 -4.895 11.317 -6.704  -0.584 0.079  O6   PGM 10 
PGM C7   C7   C 0  1 N N N -5.517 -4.403 10.127 -5.566  0.258  -0.117 C7   PGM 11 
PGM C8   C8   C 0  1 N N S -4.674 -4.071 8.976  -4.295  -0.594 -0.125 C8   PGM 12 
PGM O8   O8   O 0  1 N N N -4.502 -5.067 7.998  -4.316  -1.470 -1.254 O8   PGM 13 
PGM C9   C9   C 0  1 N N N -5.092 -2.849 8.336  -3.070  0.318  -0.210 C9   PGM 14 
PGM OQ1  OQ1  O 0  1 N N N -4.809 -0.014 7.540  -0.580  1.308  -0.282 OQ1  PGM 15 
PGM OQ2  OQ2  O 0  1 N N N -3.987 -1.843 8.332  -1.863  -0.482 -0.098 OQ2  PGM 16 
PGM CA   CA   C 0  1 N N N -3.983 -0.990 7.498  -0.659  0.110  -0.146 CA   PGM 17 
PGM CB   CB   C 0  1 N N N -2.954 -0.905 6.454  0.594   -0.720 -0.030 CB   PGM 18 
PGM CC   CC   C 0  1 N N N -3.420 -1.153 5.044  1.819   0.192  -0.115 CC   PGM 19 
PGM CD   CD   C 0  1 N N N -2.357 -1.659 4.109  3.091   -0.650 0.003  CD   PGM 20 
PGM CE   CE   C 0  1 N N N -1.918 -0.659 3.082  4.316   0.262  -0.082 CE   PGM 21 
PGM CF   CF   C 0  1 N N N -0.482 -0.244 3.200  5.588   -0.581 0.036  CF   PGM 22 
PGM CG   CG   C 0  1 N N N 0.086  0.397  1.967  6.814   0.331  -0.049 CG   PGM 23 
PGM CH   CH   C 0  1 N N N 1.294  1.244  2.191  8.085   -0.511 0.069  CH   PGM 24 
PGM CI   CI   C 0  1 N N N 2.108  1.523  0.971  9.311   0.400  -0.016 CI   PGM 25 
PGM CJ   CJ   C 0  1 N N N 2.257  2.970  0.637  10.583  -0.442 0.102  CJ   PGM 26 
PGM CK   CK   C 0  1 N N N 1.510  3.430  -0.572 11.808  0.470  0.017  CK   PGM 27 
PGM CL   CL   C 0  1 N N N 1.860  4.805  -1.053 13.080  -0.373 0.135  CL   PGM 28 
PGM CM   CM   C 0  1 N N N 0.805  5.484  -1.866 14.306  0.539  0.050  CM   PGM 29 
PGM CN   CN   C 0  1 N N N 1.102  5.599  -3.327 15.577  -0.303 0.168  CN   PGM 30 
PGM CO   CO   C 0  1 N N N 0.893  6.958  -3.914 16.803  0.609  0.083  CO   PGM 31 
PGM CP   CP   C 0  1 N N N 2.061  7.481  -4.697 18.075  -0.234 0.201  CP   PGM 32 
PGM HC11 1HC1 H 0  0 N N N -4.398 -8.101 16.831 -12.991 1.244  0.655  HC11 PGM 33 
PGM HC12 2HC1 H 0  0 N N N -3.806 -9.522 16.148 -12.784 1.022  -1.099 HC12 PGM 34 
PGM HO1  HO1  H 0  1 N N N -5.973 -9.802 16.929 -14.854 0.375  -0.359 HO1  PGM 35 
PGM HC2  HC2  H 0  1 N N N -5.225 -8.607 13.978 -11.734 -1.215 -0.643 HC2  PGM 36 
PGM HO2  HO2  H 0  1 N N N -3.119 -7.794 13.377 -11.880 -0.282 2.043  HO2  PGM 37 
PGM HC31 1HC3 H 0  0 N N N -5.954 -6.540 14.981 -10.412 1.097  0.846  HC31 PGM 38 
PGM HC32 2HC3 H 0  0 N N N -4.461 -6.204 15.677 -10.383 0.885  -0.921 HC32 PGM 39 
PGM HC71 1HC7 H 0  0 N N N -6.304 -5.135 9.832  -5.510  0.987  0.692  HC71 PGM 40 
PGM HC72 2HC7 H 0  0 N N N -6.157 -3.533 10.402 -5.660  0.779  -1.070 HC72 PGM 41 
PGM HC8  HC8  H 0  1 N N N -3.672 -3.953 9.452  -4.247  -1.183 0.791  HC8  PGM 42 
PGM HO8  HO8  H 0  1 N N N -3.955 -4.851 7.251  -4.359  -0.910 -2.041 HO8  PGM 43 
PGM HC91 1HC9 H 0  0 N N N -5.482 -3.035 7.308  -3.101  1.044  0.602  HC91 PGM 44 
PGM HC92 2HC9 H 0  0 N N N -6.020 -2.439 8.798  -3.072  0.841  -1.166 HC92 PGM 45 
PGM HCB1 1HCB H 0  0 N N N -2.436 0.080  6.513  0.624   -1.446 -0.842 HCB1 PGM 46 
PGM HCB2 2HCB H 0  0 N N N -2.109 -1.590 6.699  0.595   -1.243 0.926  HCB2 PGM 47 
PGM HCC1 1HCC H 0  0 N N N -4.296 -1.842 5.042  1.788   0.919  0.697  HCC1 PGM 48 
PGM HCC2 2HCC H 0  0 N N N -3.896 -0.234 4.627  1.817   0.715  -1.071 HCC2 PGM 49 
PGM HCD1 1HCD H 0  0 N N N -1.480 -2.039 4.683  3.122   -1.377 -0.809 HCD1 PGM 50 
PGM HCD2 2HCD H 0  0 N N N -2.686 -2.604 3.618  3.093   -1.174 0.959  HCD2 PGM 51 
PGM HCE1 1HCE H 0  0 N N N -2.131 -1.036 2.054  4.285   0.988  0.730  HCE1 PGM 52 
PGM HCE2 2HCE H 0  0 N N N -2.584 0.234  3.098  4.314   0.785  -1.038 HCE2 PGM 53 
PGM HCF1 1HCF H 0  0 N N N -0.342 0.422  4.082  5.619   -1.307 -0.776 HCF1 PGM 54 
PGM HCF2 2HCF H 0  0 N N N 0.147  -1.109 3.511  5.590   -1.104 0.992  HCF2 PGM 55 
PGM HCG1 1HCG H 0  0 N N N 0.298  -0.378 1.194  6.783   1.058  0.763  HCG1 PGM 56 
PGM HCG2 2HCG H 0  0 N N N -0.702 0.984  1.441  6.812   0.854  -1.005 HCG2 PGM 57 
PGM HCH1 1HCH H 0  0 N N N 1.006  2.200  2.687  8.116   -1.238 -0.743 HCH1 PGM 58 
PGM HCH2 2HCH H 0  0 N N N 1.934  0.796  2.986  8.087   -1.035 1.025  HCH2 PGM 59 
PGM HCI1 1HCI H 0  0 N N N 3.109  1.040  1.056  9.280   1.127  0.796  HCI1 PGM 60 
PGM HCI2 2HCI H 0  0 N N N 1.698  0.964  0.097  9.309   0.924  -0.972 HCI2 PGM 61 
PGM HCJ1 1HCJ H 0  0 N N N 1.980  3.595  1.517  10.614  -1.169 -0.710 HCJ1 PGM 62 
PGM HCJ2 2HCJ H 0  0 N N N 3.336  3.230  0.540  10.585  -0.965 1.058  HCJ2 PGM 63 
PGM HCK1 1HCK H 0  0 N N N 1.628  2.692  -1.399 11.777  1.197  0.829  HCK1 PGM 64 
PGM HCK2 2HCK H 0  0 N N N 0.411  3.352  -0.396 11.806  0.993  -0.939 HCK2 PGM 65 
PGM HCL1 1HCL H 0  0 N N N 2.153  5.449  -0.191 13.111  -1.099 -0.677 HCL1 PGM 66 
PGM HCL2 2HCL H 0  0 N N N 2.821  4.780  -1.616 13.082  -0.896 1.091  HCL2 PGM 67 
PGM HCM1 1HCM H 0  0 N N N -0.179 4.982  -1.713 14.275  1.266  0.862  HCM1 PGM 68 
PGM HCM2 2HCM H 0  0 N N N 0.580  6.489  -1.440 14.304  1.063  -0.906 HCM2 PGM 69 
PGM HCN1 1HCN H 0  0 N N N 2.138  5.245  -3.536 15.608  -1.030 -0.644 HCN1 PGM 70 
PGM HCN2 2HCN H 0  0 N N N 0.517  4.840  -3.898 15.579  -0.826 1.124  HCN2 PGM 71 
PGM HCO1 1HCO H 0  0 N N N -0.031 6.974  -4.537 16.772  1.335  0.895  HCO1 PGM 72 
PGM HCO2 2HCO H 0  0 N N N 0.600  7.684  -3.119 16.801  1.132  -0.873 HCO2 PGM 73 
PGM HCP1 1HCP H 0  0 N N N 1.905  8.494  -5.134 18.076  -0.757 1.157  HCP1 PGM 74 
PGM HCP2 2HCP H 0  0 N N N 2.985  7.464  -4.074 18.106  -0.960 -0.611 HCP2 PGM 75 
PGM HCP3 3HCP H 0  0 N N N 2.353  6.755  -5.491 18.948  0.416  0.141  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                1.02b InChI=1/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/fC22H44O9P/q-1 
PGM InChIKey         InChI                1.02b BVJSKAUUFXBDOB-GIJNIQNRDE                                                                                                                                                      
PGM SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P]([O-])(=O)OC[C@@H](O)CO                                                                                                                     
PGM SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P]([O-])(=O)OC[CH](O)CO                                                                                                                        
PGM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)([O-])OC[C@H](CO)O)O                                                                                                                    
PGM SMILES           "OpenEye OEToolkits" 1.5.0 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" 
# 
