data_NKO
#

_chem_comp.id                                   NKO
_chem_comp.name                                 "(2R)-2-hydroxy-3-(phosphonooxy)propyl hexadecanoate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H39 O7 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "16:0 LPA; palmitoyl lysophosphatidic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-11-05
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       410.483
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NKO
_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       3NKO
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
NKO  OAA   OAA   O  0  1  N  N  N  24.117  38.191  13.487   11.431   0.860  -0.530  OAA   NKO   1  
NKO  OAB   OAB   O  0  1  N  N  N  26.108  38.229  15.079   10.467  -1.500  -1.172  OAB   NKO   2  
NKO  PAC   PAC   P  0  1  N  N  N  24.578  37.700  14.907   10.345  -0.265  -0.147  PAC   NKO   3  
NKO  OAD   OAD   O  0  1  N  N  N  24.463  36.255  15.045   10.594  -0.742   1.232  OAD   NKO   4  
NKO  OAE   OAE   O  0  1  N  N  N  18.440  37.443  18.838    2.753  -1.168   0.529  OAE   NKO   5  
NKO  OAF   OAF   O  0  1  N  N  N  23.808  38.336  16.162    8.866   0.364  -0.239  OAF   NKO   6  
NKO  CAG   CAG   C  0  1  N  N  N  22.540  37.749  16.424    7.690  -0.354   0.143  CAG   NKO   7  
NKO  CAH   CAH   C  0  1  N  N  R  22.287  37.808  17.925    6.461   0.532  -0.069  CAH   NKO   8  
NKO  CAI   CAI   C  0  1  N  N  N  20.910  37.319  18.351    5.194  -0.275   0.220  CAI   NKO   9  
NKO  OAJ   OAJ   O  0  1  N  N  N  20.143  38.265  17.626    4.026   0.528  -0.094  OAJ   NKO  10  
NKO  CAK   CAK   C  0  1  N  N  N  18.842  38.239  17.985    2.825  -0.039   0.105  CAK   NKO  11  
NKO  CAL   CAL   C  0  1  N  N  N  17.953  39.226  17.246    1.568   0.734  -0.198  CAL   NKO  12  
NKO  CAM   CAM   C  0  1  N  N  N  16.606  38.600  16.999    0.347  -0.135   0.114  CAM   NKO  13  
NKO  CAN   CAN   C  0  1  N  N  N  15.779  39.474  16.068   -0.929   0.650  -0.194  CAN   NKO  14  
NKO  CAO   CAO   C  0  1  N  N  N  14.494  38.698  15.791   -2.149  -0.219   0.119  CAO   NKO  15  
NKO  CAP   CAP   C  0  1  N  N  N  13.395  38.547  16.840   -3.426   0.566  -0.190  CAP   NKO  16  
NKO  CAQ   CAQ   C  0  1  N  N  N  12.593  37.481  16.130   -4.647  -0.303   0.123  CAQ   NKO  17  
NKO  CAR   CAR   C  0  1  N  N  N  12.369  37.828  14.670   -5.924   0.481  -0.186  CAR   NKO  18  
NKO  CAS   CAS   C  0  1  N  N  N  11.700  36.598  14.081   -7.144  -0.387   0.127  CAS   NKO  19  
NKO  CAT   CAT   C  0  1  N  N  N  11.624  36.644  12.565   -8.420   0.397  -0.182  CAT   NKO  20  
NKO  CAU   CAU   C  0  1  N  N  N  11.016  35.330  12.110   -9.641  -0.471   0.131  CAU   NKO  21  
NKO  CAV   CAV   C  0  1  N  N  N  11.089  35.119  10.591  -10.918   0.313  -0.177  CAV   NKO  22  
NKO  CAW   CAW   C  0  1  N  N  N  10.418  36.085   9.621  -12.138  -0.555   0.135  CAW   NKO  23  
NKO  CAX   CAX   C  0  1  N  N  N  10.753  35.493   8.240  -13.415   0.229  -0.173  CAX   NKO  24  
NKO  CAY   CAY   C  0  1  N  N  N  10.167  36.237   7.036  -14.635  -0.640   0.139  CAY   NKO  25  
NKO  CAZ   CAZ   C  0  1  N  N  N   8.638  36.273   7.042  -15.912   0.145  -0.169  CAZ   NKO  26  
NKO  OBA   OBA   O  0  1  N  N  N  23.200  36.882  18.503    6.523   1.653   0.816  OBA   NKO  27  
NKO  HAG   HAG   H  0  1  N  N  N  21.754  38.303  15.890    7.599  -1.253  -0.467  HAG   NKO  28  
NKO  HAGA  HAGA  H  0  0  N  N  N  22.535  36.703  16.085    7.760  -0.633   1.194  HAGA  NKO  29  
NKO  HAH   HAH   H  0  1  N  N  N  22.388  38.858  18.236    6.440   0.884  -1.100  HAH   NKO  30  
NKO  HAI   HAI   H  0  1  N  N  N  20.705  36.276  18.069    5.190  -1.177  -0.392  HAI   NKO  31  
NKO  HAIA  HAIA  H  0  0  N  N  N  20.745  37.357  19.438    5.172  -0.552   1.274  HAIA  NKO  32  
NKO  HAL   HAL   H  0  1  N  N  N  17.829  40.135  17.854    1.538   1.635   0.414  HAL   NKO  33  
NKO  HALA  HALA  H  0  0  N  N  N  18.417  39.489  16.284    1.557   1.010  -1.253  HALA  NKO  34  
NKO  HAM   HAM   H  0  1  N  N  N  16.746  37.612  16.537    0.377  -1.036  -0.498  HAM   NKO  35  
NKO  HAMA  HAMA  H  0  0  N  N  N  16.077  38.491  17.957    0.359  -0.411   1.169  HAMA  NKO  36  
NKO  HAN   HAN   H  0  1  N  N  N  15.553  40.440  16.542   -0.959   1.551   0.418  HAN   NKO  37  
NKO  HANA  HANA  H  0  0  N  N  N  16.324  39.668  15.132   -0.940   0.926  -1.248  HANA  NKO  38  
NKO  HAO   HAO   H  0  1  N  N  N  14.020  39.210  14.941   -2.120  -1.120  -0.494  HAO   NKO  39  
NKO  HAOA  HAOA  H  0  0  N  N  N  14.816  37.673  15.554   -2.138  -0.495   1.173  HAOA  NKO  40  
NKO  HAP   HAP   H  0  1  N  N  N  13.766  38.237  17.828   -3.456   1.467   0.422  HAP   NKO  41  
NKO  HAPA  HAPA  H  0  0  N  N  N  12.832  39.473  17.027   -3.437   0.842  -1.244  HAPA  NKO  42  
NKO  HAQ   HAQ   H  0  1  N  N  N  13.141  36.529  16.187   -4.617  -1.204  -0.489  HAQ   NKO  43  
NKO  HAQA  HAQA  H  0  0  N  N  N  11.615  37.386  16.625   -4.635  -0.579   1.177  HAQA  NKO  44  
NKO  HAR   HAR   H  0  1  N  N  N  11.727  38.715  14.568   -5.953   1.383   0.426  HAR   NKO  45  
NKO  HARA  HARA  H  0  0  N  N  N  13.321  38.042  14.163   -5.935   0.758  -1.240  HARA  NKO  46  
NKO  HAS   HAS   H  0  1  N  N  N  12.282  35.712  14.373   -7.114  -1.289  -0.485  HAS   NKO  47  
NKO  HASA  HASA  H  0  0  N  N  N  10.676  36.535  14.479   -7.133  -0.663   1.181  HASA  NKO  48  
NKO  HAT   HAT   H  0  1  N  N  N  10.997  37.487  12.240   -8.450   1.299   0.430  HAT   NKO  49  
NKO  HATA  HATA  H  0  0  N  N  N  12.629  36.768  12.136   -8.432   0.674  -1.236  HATA  NKO  50  
NKO  HAU   HAU   H  0  1  N  N  N  11.565  34.511  12.597   -9.611  -1.373  -0.481  HAU   NKO  51  
NKO  HAUA  HAUA  H  0  0  N  N  N   9.957  35.320  12.408   -9.630  -0.747   1.185  HAUA  NKO  52  
NKO  HAV   HAV   H  0  1  N  N  N  12.160  35.141  10.339  -10.947   1.215   0.435  HAV   NKO  53  
NKO  HAVA  HAVA  H  0  0  N  N  N  10.624  34.140  10.404  -10.929   0.589  -1.232  HAVA  NKO  54  
NKO  HAW   HAW   H  0  1  N  N  N   9.332  36.135   9.787  -12.108  -1.457  -0.477  HAW   NKO  55  
NKO  HAWA  HAWA  H  0  0  N  N  N  10.813  37.106   9.730  -12.127  -0.831   1.189  HAWA  NKO  56  
NKO  HAX   HAX   H  0  1  N  N  N  11.848  35.505   8.133  -13.444   1.131   0.439  HAX   NKO  57  
NKO  HAXA  HAXA  H  0  0  N  N  N  10.358  34.467   8.217  -13.426   0.505  -1.228  HAXA  NKO  58  
NKO  HAY   HAY   H  0  1  N  N  N  10.537  37.273   7.056  -14.606  -1.541  -0.473  HAY   NKO  59  
NKO  HAYA  HAYA  H  0  0  N  N  N  10.497  35.726   6.120  -14.624  -0.916   1.194  HAYA  NKO  60  
NKO  HAZ   HAZ   H  0  1  N  N  N   8.280  36.818   6.156  -15.923   0.421  -1.224  HAZ   NKO  61  
NKO  HAZA  HAZA  H  0  0  N  N  N   8.247  35.245   7.022  -16.781  -0.474   0.053  HAZA  NKO  62  
NKO  HAZB  HAZB  H  0  0  N  N  N   8.287  36.781   7.952  -15.941   1.046   0.443  HAZB  NKO  63  
NKO  HOBA  HOBA  H  0  0  N  N  N  23.089  36.874  19.446    6.545   1.414   1.752  HOBA  NKO  64  
NKO  HOAA  HOAA  H  0  0  N  N  N  23.842  37.445  12.967   12.347   0.550  -0.496  HOAA  NKO  65  
NKO  HOAB  HOAB  H  0  0  N  N  N  26.682  37.490  15.244   10.316  -1.261  -2.097  HOAB  NKO  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
NKO  OAA  PAC   SING  N  N   1  
NKO  OAB  PAC   SING  N  N   2  
NKO  PAC  OAD   DOUB  N  N   3  
NKO  PAC  OAF   SING  N  N   4  
NKO  OAE  CAK   DOUB  N  N   5  
NKO  OAF  CAG   SING  N  N   6  
NKO  CAG  CAH   SING  N  N   7  
NKO  CAH  CAI   SING  N  N   8  
NKO  CAH  OBA   SING  N  N   9  
NKO  CAI  OAJ   SING  N  N  10  
NKO  OAJ  CAK   SING  N  N  11  
NKO  CAK  CAL   SING  N  N  12  
NKO  CAL  CAM   SING  N  N  13  
NKO  CAM  CAN   SING  N  N  14  
NKO  CAN  CAO   SING  N  N  15  
NKO  CAO  CAP   SING  N  N  16  
NKO  CAP  CAQ   SING  N  N  17  
NKO  CAQ  CAR   SING  N  N  18  
NKO  CAR  CAS   SING  N  N  19  
NKO  CAS  CAT   SING  N  N  20  
NKO  CAT  CAU   SING  N  N  21  
NKO  CAU  CAV   SING  N  N  22  
NKO  CAV  CAW   SING  N  N  23  
NKO  CAW  CAX   SING  N  N  24  
NKO  CAX  CAY   SING  N  N  25  
NKO  CAY  CAZ   SING  N  N  26  
NKO  CAG  HAG   SING  N  N  27  
NKO  CAG  HAGA  SING  N  N  28  
NKO  CAH  HAH   SING  N  N  29  
NKO  CAI  HAI   SING  N  N  30  
NKO  CAI  HAIA  SING  N  N  31  
NKO  CAL  HAL   SING  N  N  32  
NKO  CAL  HALA  SING  N  N  33  
NKO  CAM  HAM   SING  N  N  34  
NKO  CAM  HAMA  SING  N  N  35  
NKO  CAN  HAN   SING  N  N  36  
NKO  CAN  HANA  SING  N  N  37  
NKO  CAO  HAO   SING  N  N  38  
NKO  CAO  HAOA  SING  N  N  39  
NKO  CAP  HAP   SING  N  N  40  
NKO  CAP  HAPA  SING  N  N  41  
NKO  CAQ  HAQ   SING  N  N  42  
NKO  CAQ  HAQA  SING  N  N  43  
NKO  CAR  HAR   SING  N  N  44  
NKO  CAR  HARA  SING  N  N  45  
NKO  CAS  HAS   SING  N  N  46  
NKO  CAS  HASA  SING  N  N  47  
NKO  CAT  HAT   SING  N  N  48  
NKO  CAT  HATA  SING  N  N  49  
NKO  CAU  HAU   SING  N  N  50  
NKO  CAU  HAUA  SING  N  N  51  
NKO  CAV  HAV   SING  N  N  52  
NKO  CAV  HAVA  SING  N  N  53  
NKO  CAW  HAW   SING  N  N  54  
NKO  CAW  HAWA  SING  N  N  55  
NKO  CAX  HAX   SING  N  N  56  
NKO  CAX  HAXA  SING  N  N  57  
NKO  CAY  HAY   SING  N  N  58  
NKO  CAY  HAYA  SING  N  N  59  
NKO  CAZ  HAZ   SING  N  N  60  
NKO  CAZ  HAZA  SING  N  N  61  
NKO  CAZ  HAZB  SING  N  N  62  
NKO  OBA  HOBA  SING  N  N  63  
NKO  OAA  HOAA  SING  N  N  64  
NKO  OAB  HOAB  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
NKO  SMILES            ACDLabs               12.01  "O=P(OCC(O)COC(=O)CCCCCCCCCCCCCCC)(O)O"  
NKO  SMILES_CANONICAL  CACTVS                3.370  "CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P](O)(O)=O"  
NKO  SMILES            CACTVS                3.370  "CCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(O)=O"  
NKO  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O"  
NKO  SMILES            "OpenEye OEToolkits"  1.7.0  "CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O"  
NKO  InChI             InChI                 1.03   "InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/t18-/m1/s1"  
NKO  InChIKey          InChI                 1.03   YNDYKPRNFWPPFU-GOSISDBHSA-N  
#   #
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
NKO  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2R)-2-hydroxy-3-(phosphonooxy)propyl hexadecanoate"  
NKO  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.0  "[(2R)-2-hydroxy-3-phosphonooxy-propyl] hexadecanoate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NKO  "Create component"   2010-11-05  PDBJ  
NKO  "Modify descriptor"  2011-06-04  RCSB  
NKO  "Modify synonyms"    2021-03-13  RCSB  
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  NKO  "16:0 LPA"                         PDB  ?  
2  NKO  "palmitoyl lysophosphatidic acid"  PDB  ?  
##
