data_LPC
# 
_chem_comp.id                                    LPC 
_chem_comp.name                                  [1-MYRISTOYL-GLYCEROL-3-YL]PHOSPHONYLCHOLINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H47 N O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        468.585 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LPC 
_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        1BWO 
_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 
LPC C0A  C0A  C 0 1 N N N 12.538 42.022 76.634 -10.854 0.268  -1.290 C0A  LPC 1  
LPC C0B  C0B  C 0 1 N N N 13.731 42.325 78.725 -12.082 1.378  0.446  C0B  LPC 2  
LPC C0C  C0C  C 0 1 N N N 11.639 43.500 78.363 -9.771  1.907  0.087  C0C  LPC 3  
LPC N1   N1   N 1 1 N N N 12.903 43.029 77.692 -10.773 0.833  0.064  N1   LPC 4  
LPC C2   C2   C 0 1 N N N 13.675 44.158 77.134 -10.384 -0.219 1.012  C2   LPC 5  
LPC C3   C3   C 0 1 N N N 13.037 44.907 75.951 -9.089  -0.881 0.537  C3   LPC 6  
LPC O4   O4   O 0 1 N N N 14.002 45.850 75.463 -8.018  0.063  0.607  O4   LPC 7  
LPC P5   P5   P 0 1 N N R 14.087 46.098 73.890 -6.694  -0.696 0.096  P5   LPC 8  
LPC O5A  O5A  O 0 1 N N N 12.885 46.857 73.472 -6.863  -1.083 -1.458 O5A  LPC 9  
LPC O5B  O5B  O 0 1 N N N 14.366 44.803 73.233 -6.493  -1.928 0.891  O5B  LPC 10 
LPC O6   O6   O 0 1 N N N 15.382 47.039 73.710 -5.419  0.270  0.272  O6   LPC 11 
LPC C7   C7   C 0 1 N N N 15.526 47.880 72.476 -4.267  -0.496 -0.085 C7   LPC 12 
LPC C8   C8   C 0 1 N N R 15.274 47.175 71.209 -3.013  0.369  0.062  C8   LPC 13 
LPC O8   O8   O 0 1 N N N 16.381 46.752 70.461 -3.061  1.441  -0.882 O8   LPC 14 
LPC C9   C9   C 0 1 N N N 14.379 47.904 70.352 -1.771  -0.485 -0.200 C9   LPC 15 
LPC OQ1  OQ1  O 0 1 N N N 11.938 47.911 68.962 0.737   -1.392 -0.471 OQ1  LPC 16 
LPC OQ2  OQ2  O 0 1 N N N 13.854 47.013 69.276 -0.579  0.304  0.055  OQ2  LPC 17 
LPC CA   CA   C 0 1 N N N 13.039 47.440 68.535 0.636   -0.243 -0.111 CA   LPC 18 
LPC CB   CB   C 0 1 N N N 13.223 47.458 67.098 1.873   0.576  0.153  CB   LPC 19 
LPC CC   CC   C 0 1 N N N 12.763 46.243 66.368 3.115   -0.278 -0.108 CC   LPC 20 
LPC CD   CD   C 0 1 N N N 12.197 46.533 65.011 4.371   0.554  0.160  CD   LPC 21 
LPC CE   CE   C 0 1 N N N 13.209 46.619 63.903 5.614   -0.300 -0.102 CE   LPC 22 
LPC CF   CF   C 0 1 N N N 12.605 46.590 62.532 6.870   0.531  0.166  CF   LPC 23 
LPC CG   CG   C 0 1 N N N 13.565 46.790 61.394 8.112   -0.323 -0.095 CG   LPC 24 
LPC CH   CH   C 0 1 N N N 12.949 46.755 60.024 9.368   0.509  0.173  CH   LPC 25 
LPC CI   CI   C 0 1 N N N 12.019 47.885 59.689 10.610  -0.345 -0.089 CI   LPC 26 
LPC CJ   CJ   C 0 1 N N N 11.756 48.076 58.230 11.866  0.486  0.179  CJ   LPC 27 
LPC CK   CK   C 0 1 N N N 10.455 48.727 57.900 13.109  -0.368 -0.082 CK   LPC 28 
LPC CL   CL   C 0 1 N N N 10.500 49.742 56.806 14.365  0.464  0.186  CL   LPC 29 
LPC CM   CM   C 0 1 N N N 9.452  50.804 56.900 15.607  -0.390 -0.076 CM   LPC 30 
LPC CN   CN   C 0 1 N N N 8.972  51.333 55.581 16.863  0.442  0.192  CN   LPC 31 
LPC H0A1 1H0A H 0 0 N N N 11.922 42.545 75.865 -11.597 -0.529 -1.307 H0A1 LPC 32 
LPC H0A2 2H0A H 0 0 N N N 13.427 41.507 76.200 -11.142 1.049  -1.993 H0A2 LPC 33 
LPC H0A3 3H0A H 0 0 N N N 12.034 41.118 77.050 -9.882  -0.136 -1.573 H0A3 LPC 34 
LPC H0B1 1H0B H 0 0 N N N 14.001 43.070 79.508 -12.022 1.797  1.450  H0B1 LPC 35 
LPC H0B2 2H0B H 0 0 N N N 13.227 41.421 79.141 -12.371 2.159  -0.257 H0B2 LPC 36 
LPC H0B3 3H0B H 0 0 N N N 14.620 41.810 78.291 -12.826 0.581  0.429  H0B3 LPC 37 
LPC H0C1 1H0C H 0 0 N N N 11.909 44.245 79.146 -8.850  1.556  -0.380 H0C1 LPC 38 
LPC H0C2 2H0C H 0 0 N N N 10.891 43.895 77.636 -10.149 2.770  -0.462 H0C2 LPC 39 
LPC H0C3 3H0C H 0 0 N N N 11.030 42.657 78.766 -9.568  2.194  1.119  H0C3 LPC 40 
LPC H21  1H2  H 0 1 N N N 13.923 44.880 77.946 -11.175 -0.967 1.068  H21  LPC 41 
LPC H22  2H2  H 0 1 N N N 14.696 43.811 76.851 -10.228 0.219  1.997  H22  LPC 42 
LPC H31  1H3  H 0 1 N N N 12.659 44.221 75.156 -9.209  -1.217 -0.493 H31  LPC 43 
LPC H32  2H3  H 0 1 N N N 12.061 45.380 76.212 -8.862  -1.736 1.174  H32  LPC 44 
LPC HO5A AHO5 H 0 0 N N N 12.935 47.004 72.534 -6.992  -0.254 -1.940 HO5A LPC 45 
LPC H71  1H7  H 0 1 N N N 14.877 48.784 72.548 -4.359  -0.830 -1.118 H71  LPC 46 
LPC H72  2H7  H 0 1 N N N 16.531 48.362 72.454 -4.189  -1.363 0.572  H72  LPC 47 
LPC H8   H8   H 0 1 N N N 14.807 46.232 71.579 -2.969  0.776  1.072  H8   LPC 48 
LPC HO8  HO8  H 0 1 N N N 16.218 46.296 69.643 -3.100  1.039  -1.760 HO8  LPC 49 
LPC H91  1H9  H 0 1 N N N 13.557 48.391 70.926 -1.771  -0.819 -1.237 H91  LPC 50 
LPC H92  2H9  H 0 1 N N N 14.856 48.822 69.936 -1.780  -1.352 0.461  H92  LPC 51 
LPC HB1  1HB  H 0 1 N N N 12.740 48.365 66.665 1.873   0.910  1.191  HB1  LPC 52 
LPC HB2  2HB  H 0 1 N N N 14.291 47.664 66.855 1.882   1.443  -0.507 HB2  LPC 53 
LPC HC1  1HC  H 0 1 N N N 13.583 45.491 66.299 3.115   -0.611 -1.146 HC1  LPC 54 
LPC HC2  2HC  H 0 1 N N N 12.033 45.667 66.983 3.106   -1.145 0.552  HC2  LPC 55 
LPC HD1  1HD  H 0 1 N N N 11.409 45.785 64.755 4.372   0.888  1.197  HD1  LPC 56 
LPC HD2  2HD  H 0 1 N N N 11.581 47.462 65.042 4.381   1.421  -0.501 HD2  LPC 57 
LPC HE1  1HE  H 0 1 N N N 13.855 47.518 64.029 5.613   -0.634 -1.139 HE1  LPC 58 
LPC HE2  2HE  H 0 1 N N N 13.979 45.819 64.010 5.604   -1.167 0.559  HE2  LPC 59 
LPC HF1  1HF  H 0 1 N N N 12.035 45.642 62.387 6.870   0.865  1.204  HF1  LPC 60 
LPC HF2  2HF  H 0 1 N N N 11.775 47.332 62.465 6.879   1.398  -0.494 HF2  LPC 61 
LPC HG1  1HG  H 0 1 N N N 14.134 47.738 61.534 8.112   -0.656 -1.133 HG1  LPC 62 
LPC HG2  2HG  H 0 1 N N N 14.397 46.050 61.459 8.102   -1.190 0.565  HG2  LPC 63 
LPC HH1  1HH  H 0 1 N N N 13.749 46.683 59.251 9.368   0.843  1.210  HH1  LPC 64 
LPC HH2  2HH  H 0 1 N N N 12.430 45.780 59.867 9.378   1.376  -0.488 HH2  LPC 65 
LPC HI1  1HI  H 0 1 N N N 11.057 47.768 60.241 10.610  -0.679 -1.126 HI1  LPC 66 
LPC HI2  2HI  H 0 1 N N N 12.389 48.834 60.140 10.601  -1.212 0.572  HI2  LPC 67 
LPC HJ1  1HJ  H 0 1 N N N 12.596 48.637 57.758 11.867  0.820  1.217  HJ1  LPC 68 
LPC HJ2  2HJ  H 0 1 N N N 11.845 47.102 57.693 11.876  1.353  -0.481 HJ2  LPC 69 
LPC HK1  1HK  H 0 1 N N N 9.688  47.950 57.668 13.108  -0.701 -1.120 HK1  LPC 70 
LPC HK2  2HK  H 0 1 N N N 10.010 49.176 58.818 13.099  -1.235 0.578  HK2  LPC 71 
LPC HL1  1HL  H 0 1 N N N 11.513 50.202 56.745 14.365  0.798  1.223  HL1  LPC 72 
LPC HL2  2HL  H 0 1 N N N 10.456 49.241 55.810 14.374  1.331  -0.475 HL2  LPC 73 
LPC HM1  1HM  H 0 1 N N N 8.589  50.443 57.508 15.607  -0.724 -1.113 HM1  LPC 74 
LPC HM2  2HM  H 0 1 N N N 9.807  51.640 57.545 15.598  -1.257 0.585  HM2  LPC 75 
LPC HN1  1HN  H 0 1 N N N 8.190  52.125 55.651 16.873  1.309  -0.468 HN1  LPC 76 
LPC HN2  2HN  H 0 1 N N N 9.834  51.693 54.972 16.863  0.775  1.230  HN2  LPC 77 
LPC HN3  3HN  H 0 1 N N N 8.616  50.496 54.935 17.748  -0.167 0.006  HN3  LPC 78 
# 
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 
LPC C0A N1   SING N N 1  
LPC C0A H0A1 SING N N 2  
LPC C0A H0A2 SING N N 3  
LPC C0A H0A3 SING N N 4  
LPC C0B N1   SING N N 5  
LPC C0B H0B1 SING N N 6  
LPC C0B H0B2 SING N N 7  
LPC C0B H0B3 SING N N 8  
LPC C0C N1   SING N N 9  
LPC C0C H0C1 SING N N 10 
LPC C0C H0C2 SING N N 11 
LPC C0C H0C3 SING N N 12 
LPC N1  C2   SING N N 13 
LPC C2  C3   SING N N 14 
LPC C2  H21  SING N N 15 
LPC C2  H22  SING N N 16 
LPC C3  O4   SING N N 17 
LPC C3  H31  SING N N 18 
LPC C3  H32  SING N N 19 
LPC O4  P5   SING N N 20 
LPC P5  O5A  SING N N 21 
LPC P5  O5B  DOUB N N 22 
LPC P5  O6   SING N N 23 
LPC O5A HO5A SING N N 24 
LPC O6  C7   SING N N 25 
LPC C7  C8   SING N N 26 
LPC C7  H71  SING N N 27 
LPC C7  H72  SING N N 28 
LPC C8  O8   SING N N 29 
LPC C8  C9   SING N N 30 
LPC C8  H8   SING N N 31 
LPC O8  HO8  SING N N 32 
LPC C9  OQ2  SING N N 33 
LPC C9  H91  SING N N 34 
LPC C9  H92  SING N N 35 
LPC OQ1 CA   DOUB N N 36 
LPC OQ2 CA   SING N N 37 
LPC CA  CB   SING N N 38 
LPC CB  CC   SING N N 39 
LPC CB  HB1  SING N N 40 
LPC CB  HB2  SING N N 41 
LPC CC  CD   SING N N 42 
LPC CC  HC1  SING N N 43 
LPC CC  HC2  SING N N 44 
LPC CD  CE   SING N N 45 
LPC CD  HD1  SING N N 46 
LPC CD  HD2  SING N N 47 
LPC CE  CF   SING N N 48 
LPC CE  HE1  SING N N 49 
LPC CE  HE2  SING N N 50 
LPC CF  CG   SING N N 51 
LPC CF  HF1  SING N N 52 
LPC CF  HF2  SING N N 53 
LPC CG  CH   SING N N 54 
LPC CG  HG1  SING N N 55 
LPC CG  HG2  SING N N 56 
LPC CH  CI   SING N N 57 
LPC CH  HH1  SING N N 58 
LPC CH  HH2  SING N N 59 
LPC CI  CJ   SING N N 60 
LPC CI  HI1  SING N N 61 
LPC CI  HI2  SING N N 62 
LPC CJ  CK   SING N N 63 
LPC CJ  HJ1  SING N N 64 
LPC CJ  HJ2  SING N N 65 
LPC CK  CL   SING N N 66 
LPC CK  HK1  SING N N 67 
LPC CK  HK2  SING N N 68 
LPC CL  CM   SING N N 69 
LPC CL  HL1  SING N N 70 
LPC CL  HL2  SING N N 71 
LPC CM  CN   SING N N 72 
LPC CM  HM1  SING N N 73 
LPC CM  HM2  SING N N 74 
LPC CN  HN1  SING N N 75 
LPC CN  HN2  SING N N 76 
LPC CN  HN3  SING N N 77 
# 
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 
LPC SMILES           ACDLabs              10.04 O=C(OCC(O)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCC                                                                                                                 
LPC InChI            InChI                1.02b InChI=1/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/p+1/t21-/m1/s1/fC22H47NO7P/h26H/q+1 
LPC InChIKey         InChI                1.02b VXUOFDJKYGDUJI-NSMGDYOUDJ                                                                                                                                        
LPC SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](O)(=O)OCC[N+](C)(C)C                                                                                                        
LPC SMILES           CACTVS               3.341 CCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OCC[N+](C)(C)C                                                                                                            
LPC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)O                                                                                                          
LPC SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)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 
LPC "SYSTEMATIC NAME" ACDLabs              10.04 "(4R,7R)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphatricosan-1-aminium 4-oxide" 
LPC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[hydroxy-[(2R)-2-hydroxy-3-tetradecanoyloxy-propoxy]phosphoryl]oxyethyl-trimethyl-azanium     
# 
