data_NKR
#

_chem_comp.id                                   NKR
_chem_comp.name                                 "(2R)-2-hydroxy-3-(phosphonooxy)propyl (4Z,7E,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H39 O7 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "22:6 LPA; 1-docosahexaenoyl-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                       482.547
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NKR
_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       3NKR
_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
NKR  OAA   OAA   O  0  1  N  N  N  23.939  38.178  13.568   12.856  -1.573  -1.171  OAA   NKR   1  
NKR  OAB   OAB   O  0  1  N  N  N  26.001  38.769  15.054   11.141  -3.334  -0.237  OAB   NKR   2  
NKR  PAC   PAC   P  0  1  N  N  N  24.590  37.939  15.002   11.643  -1.807  -0.138  PAC   NKR   3  
NKR  OAD   OAD   O  0  1  N  N  N  24.892  36.550  15.361   12.108  -1.529   1.239  OAD   NKR   4  
NKR  OAE   OAE   O  0  1  N  N  N  18.161  37.724  18.666    4.564   0.757   1.351  OAE   NKR   5  
NKR  OAF   OAF   O  0  1  N  N  N  23.678  38.449  16.190   10.427  -0.817  -0.504  OAF   NKR   6  
NKR  CAG   CAG   C  0  1  N  N  N  22.368  37.893  16.201    9.245  -0.710   0.291  CAG   NKR   7  
NKR  CAH   CAH   C  0  1  N  N  R  21.919  37.845  17.640    8.299   0.315  -0.338  CAH   NKR   8  
NKR  CAI   CAI   C  0  1  N  N  N  20.480  37.416  17.880    6.983   0.340   0.442  CAI   NKR   9  
NKR  OAJ   OAJ   O  0  1  N  N  N  19.650  38.280  17.090    6.043   1.225  -0.223  OAJ   NKR  10  
NKR  CAK   CAK   C  0  1  N  N  N  18.402  38.293  17.598    4.831   1.359   0.338  CAK   NKR  11  
NKR  CAL   CAL   C  0  1  N  N  N  17.395  39.144  16.846    3.803   2.260  -0.296  CAL   NKR  12  
NKR  CAM   CAM   C  0  1  N  N  N  15.977  38.700  17.175    2.519   2.234   0.536  CAM   NKR  13  
NKR  CAN   CAN   C  0  1  N  N  N  15.184  39.295  16.196    1.491   3.135  -0.098  CAN   NKR  14  
NKR  CAO   CAO   C  0  1  N  N  N  13.875  38.903  15.861    0.292   2.678  -0.361  CAO   NKR  15  
NKR  CAP   CAP   C  0  1  N  N  N  13.129  37.866  16.429   -0.113   1.308   0.118  CAP   NKR  16  
NKR  CAQ   CAQ   C  0  1  N  N  N  12.058  37.538  15.585   -1.395   1.408   0.903  CAQ   NKR  17  
NKR  CAR   CAR   C  0  1  N  N  N  12.304  37.155  14.261   -2.431   0.681   0.563  CAR   NKR  18  
NKR  CAS   CAS   C  0  1  N  N  N  11.232  36.838  13.424   -3.713   0.782   1.349  CAS   NKR  19  
NKR  CAT   CAT   C  0  1  N  N  N  11.601  36.017  12.361   -4.849   1.112   0.415  CAT   NKR  20  
NKR  CAU   CAU   C  0  1  N  N  N  10.592  35.320  11.689   -5.910   0.344   0.378  CAU   NKR  21  
NKR  CAV   CAV   C  0  1  N  N  N  10.918  34.479  10.622   -7.046   0.674  -0.556  CAV   NKR  22  
NKR  CAW   CAW   C  0  1  N  N  N  10.709  35.023   9.339   -7.336  -0.515  -1.434  CAW   NKR  23  
NKR  CAX   CAX   C  0  1  N  N  N  10.998  36.264   8.730   -8.557  -0.983  -1.521  CAX   NKR  24  
NKR  CAY   CAY   C  0  1  N  N  N  11.620  37.436   9.220   -9.697  -0.238  -0.877  CAY   NKR  25  
NKR  CAZ   CAZ   C  0  1  N  N  N  11.051  37.963  10.375  -10.774   0.014  -1.900  CAZ   NKR  26  
NKR  CBA   CBA   C  0  1  N  N  N  11.387  39.232  10.872  -12.009  -0.350  -1.655  CBA   NKR  27  
NKR  CBB   CBB   C  0  1  N  N  N  12.314  40.087  10.272  -12.387  -0.859  -0.288  CBB   NKR  28  
NKR  CBC   CBC   C  0  1  N  N  N  12.282  41.323  10.926  -13.564  -0.074   0.232  CBC   NKR  29  
NKR  CBD   CBD   C  0  1  N  N  N  13.326  41.829  11.705  -14.639  -0.700   0.642  CBD   NKR  30  
NKR  CBE   CBE   C  0  1  N  N  N  14.515  41.142  11.907  -14.641  -2.203   0.748  CBE   NKR  31  
NKR  CBF   CBF   C  0  1  N  N  N  15.123  41.448  13.288  -15.109  -2.615   2.146  CBF   NKR  32  
NKR  OBG   OBG   O  0  1  N  N  N  22.659  36.709  18.118    8.903   1.610  -0.294  OBG   NKR  33  
NKR  HAG   HAG   H  0  1  N  N  N  21.684  38.518  15.609    8.750  -1.680   0.339  HAG   NKR  34  
NKR  HAGA  HAGA  H  0  0  N  N  N  22.380  36.880  15.772    9.512  -0.389   1.298  HAGA  NKR  35  
NKR  HAH   HAH   H  0  1  N  N  N  22.047  38.843  18.085    8.102   0.041  -1.374  HAH   NKR  36  
NKR  HAI   HAI   H  0  1  N  N  N  20.338  36.368  17.578    6.567  -0.666   0.485  HAI   NKR  37  
NKR  HAIA  HAIA  H  0  0  N  N  N  20.225  37.511  18.946    7.167   0.700   1.454  HAIA  NKR  38  
NKR  HAL   HAL   H  0  1  N  N  N  17.521  40.197  17.139    4.189   3.279  -0.337  HAL   NKR  39  
NKR  HALA  HALA  H  0  0  N  N  N  17.566  39.036  15.765    3.589   1.913  -1.306  HALA  NKR  40  
NKR  HAM   HAM   H  0  1  N  N  N  15.888  37.604  17.144    2.134   1.215   0.577  HAM   NKR  41  
NKR  HAMA  HAMA  H  0  0  N  N  N  15.681  39.033  18.181    2.734   2.582   1.546  HAMA  NKR  42  
NKR  HAN   HAN   H  0  1  N  N  N  15.609  40.124  15.650    1.743   4.158  -0.336  HAN   NKR  43  
NKR  HAO   HAO   H  0  1  N  N  N  13.392  39.467  15.077   -0.406   3.283  -0.920  HAO   NKR  44  
NKR  HAP   HAP   H  0  1  N  N  N  13.772  36.984  16.563   -0.264   0.653  -0.741  HAP   NKR  45  
NKR  HAPA  HAPA  H  0  0  N  N  N  12.739  38.189  17.406    0.671   0.898   0.754  HAPA  NKR  46  
NKR  HAQ   HAQ   H  0  1  N  N  N  11.045  37.581  15.956   -1.461   2.080   1.746  HAQ   NKR  47  
NKR  HAR   HAR   H  0  1  N  N  N  13.317  37.105  13.889   -2.365   0.009  -0.280  HAR   NKR  48  
NKR  HAS   HAS   H  0  1  N  N  N  10.471  36.313  14.020   -3.912  -0.169   1.842  HAS   NKR  49  
NKR  HASA  HASA  H  0  0  N  N  N  10.824  37.774  13.014   -3.619   1.567   2.098  HASA  NKR  50  
NKR  HAT   HAT   H  0  1  N  N  N  12.635  35.922  12.065   -4.789   1.981  -0.223  HAT   NKR  51  
NKR  HAU   HAU   H  0  1  N  N  N   9.562  35.432  11.994   -5.970  -0.525   1.016  HAU   NKR  52  
NKR  HAV   HAV   H  0  1  N  N  N  11.987  34.233  10.708   -7.934   0.922   0.026  HAV   NKR  53  
NKR  HAVA  HAVA  H  0  0  N  N  N  10.292  33.578  10.706   -6.770   1.526  -1.177  HAVA  NKR  54  
NKR  HAW   HAW   H  0  1  N  N  N  10.216  34.334   8.669   -6.538  -0.982  -1.992  HAW   NKR  55  
NKR  HAX   HAX   H  0  1  N  N  N  10.686  36.331   7.698   -8.745  -1.903  -2.055  HAX   NKR  56  
NKR  HAY   HAY   H  0  1  N  N  N  12.668  37.189   9.446  -10.104  -0.834  -0.060  HAY   NKR  57  
NKR  HAYA  HAYA  H  0  0  N  N  N  11.553  38.203   8.435   -9.335   0.714  -0.487  HAYA  NKR  58  
NKR  HAZ   HAZ   H  0  1  N  N  N  10.322  37.373  10.910  -10.529   0.495  -2.835  HAZ   NKR  59  
NKR  HBA   HBA   H  0  1  N  N  N  10.898  39.568  11.775  -12.755  -0.286  -2.433  HBA   NKR  60  
NKR  HBB   HBB   H  0  1  N  N  N  13.322  39.653  10.350  -12.654  -1.913  -0.354  HBB   NKR  61  
NKR  HBBA  HBBA  H  0  0  N  N  N  12.058  40.223   9.211  -11.542  -0.739   0.391  HBBA  NKR  62  
NKR  HBC   HBC   H  0  1  N  N  N  11.392  41.926  10.822  -13.521   1.005   0.267  HBC   NKR  63  
NKR  HBD   HBD   H  0  1  N  N  N  13.202  42.796  12.170  -15.524  -0.139   0.903  HBD   NKR  64  
NKR  HBE   HBE   H  0  1  N  N  N  14.315  40.062  11.841  -15.317  -2.619   0.001  HBE   NKR  65  
NKR  HBEA  HBEA  H  0  0  N  N  N  15.233  41.443  11.130  -13.633  -2.581   0.577  HBEA  NKR  66  
NKR  HBF   HBF   H  0  1  N  N  N  16.061  40.886  13.409  -16.117  -2.237   2.317  HBF   NKR  67  
NKR  HBFA  HBFA  H  0  0  N  N  N  15.328  42.526  13.367  -15.111  -3.702   2.223  HBFA  NKR  68  
NKR  HBFB  HBFB  H  0  0  N  N  N  14.414  41.151  14.075  -14.433  -2.198   2.892  HBFB  NKR  69  
NKR  HOBG  HOBG  H  0  0  N  N  N  22.462  36.566  19.036    9.106   1.919   0.599  HOBG  NKR  70  
NKR  HOAA  HOAA  H  0  0  N  N  N  23.833  37.344  13.125   13.624  -2.138  -1.010  HOAA  NKR  71  
NKR  HOAB  HOAB  H  0  0  N  N  N  26.705  38.182  15.302   10.821  -3.587  -1.113  HOAB  NKR  72  
#   #
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
NKR  OAA  PAC   SING  N  N   1  
NKR  OAB  PAC   SING  N  N   2  
NKR  PAC  OAD   DOUB  N  N   3  
NKR  PAC  OAF   SING  N  N   4  
NKR  OAE  CAK   DOUB  N  N   5  
NKR  OAF  CAG   SING  N  N   6  
NKR  CAG  CAH   SING  N  N   7  
NKR  CAH  CAI   SING  N  N   8  
NKR  CAH  OBG   SING  N  N   9  
NKR  CAI  OAJ   SING  N  N  10  
NKR  OAJ  CAK   SING  N  N  11  
NKR  CAK  CAL   SING  N  N  12  
NKR  CAL  CAM   SING  N  N  13  
NKR  CAM  CAN   SING  N  N  14  
NKR  CAN  CAO   DOUB  N  N  15  
NKR  CAO  CAP   SING  N  N  16  
NKR  CAP  CAQ   SING  N  N  17  
NKR  CAQ  CAR   DOUB  N  N  18  
NKR  CAR  CAS   SING  N  N  19  
NKR  CAS  CAT   SING  N  N  20  
NKR  CAT  CAU   DOUB  N  N  21  
NKR  CAU  CAV   SING  N  N  22  
NKR  CAV  CAW   SING  N  N  23  
NKR  CAW  CAX   DOUB  N  N  24  
NKR  CAX  CAY   SING  N  N  25  
NKR  CAY  CAZ   SING  N  Z  26  
NKR  CAZ  CBA   DOUB  N  N  27  
NKR  CBA  CBB   SING  N  N  28  
NKR  CBB  CBC   SING  N  N  29  
NKR  CBC  CBD   DOUB  N  N  30  
NKR  CBD  CBE   SING  N  N  31  
NKR  CBE  CBF   SING  N  N  32  
NKR  CAG  HAG   SING  N  E  33  
NKR  CAG  HAGA  SING  N  N  34  
NKR  CAH  HAH   SING  N  N  35  
NKR  CAI  HAI   SING  N  N  36  
NKR  CAI  HAIA  SING  N  N  37  
NKR  CAL  HAL   SING  N  N  38  
NKR  CAL  HALA  SING  N  N  39  
NKR  CAM  HAM   SING  N  E  40  
NKR  CAM  HAMA  SING  N  N  41  
NKR  CAN  HAN   SING  N  N  42  
NKR  CAO  HAO   SING  N  N  43  
NKR  CAP  HAP   SING  N  N  44  
NKR  CAP  HAPA  SING  N  N  45  
NKR  CAQ  HAQ   SING  N  N  46  
NKR  CAR  HAR   SING  N  Z  47  
NKR  CAS  HAS   SING  N  N  48  
NKR  CAS  HASA  SING  N  N  49  
NKR  CAT  HAT   SING  N  N  50  
NKR  CAU  HAU   SING  N  N  51  
NKR  CAV  HAV   SING  N  N  52  
NKR  CAV  HAVA  SING  N  N  53  
NKR  CAW  HAW   SING  N  Z  54  
NKR  CAX  HAX   SING  N  N  55  
NKR  CAY  HAY   SING  N  N  56  
NKR  CAY  HAYA  SING  N  N  57  
NKR  CAZ  HAZ   SING  N  N  58  
NKR  CBA  HBA   SING  N  N  59  
NKR  CBB  HBB   SING  N  N  60  
NKR  CBB  HBBA  SING  N  Z  61  
NKR  CBC  HBC   SING  N  N  62  
NKR  CBD  HBD   SING  N  N  63  
NKR  CBE  HBE   SING  N  N  64  
NKR  CBE  HBEA  SING  N  N  65  
NKR  CBF  HBF   SING  N  N  66  
NKR  CBF  HBFA  SING  N  N  67  
NKR  CBF  HBFB  SING  N  N  68  
NKR  OBG  HOBG  SING  N  N  69  
NKR  OAA  HOAA  SING  N  N  70  
NKR  OAB  HOAB  SING  N  N  71  
#   #
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
NKR  SMILES            ACDLabs               12.01  "O=P(OCC(O)COC(=O)CC\C=C/C/C=C/C/C=C/C\C=C/C\C=C/C\C=C/CC)(O)O"  
NKR  SMILES_CANONICAL  CACTVS                3.370  "CC/C=C\C\C=C/C/C=C\C\C=C\C\C=C\C\C=C/CCC(=O)OC[C@@H](O)CO[P](O)(O)=O"  
NKR  SMILES            CACTVS                3.370  "CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC[CH](O)CO[P](O)(O)=O"  
NKR  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "CC/C=C\C/C=C\C/C=C\C/C=C/C/C=C/C/C=C\CCC(=O)OC[C@H](COP(=O)(O)O)O"  
NKR  SMILES            "OpenEye OEToolkits"  1.7.0  "CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)O)O"  
NKR  InChI             InChI                 1.03   "InChI=1S/C25H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)31-22-24(26)23-32-33(28,29)30/h3-4,6-7,9-10,12-13,15-16,18-19,24,26H,2,5,8,11,14,17,20-23H2,1H3,(H2,28,29,30)/b4-3-,7-6-,10-9-,13-12+,16-15+,19-18-/t24-/m1/s1"  
NKR  InChIKey          InChI                 1.03   UWHSPTWBPTXYMF-WTFJZYGXSA-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
NKR  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2R)-2-hydroxy-3-(phosphonooxy)propyl (4Z,7E,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate"  
NKR  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.0  "[(2R)-2-hydroxy-3-phosphonooxy-propyl] (4Z,7E,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NKR  "Create component"   2010-11-05  PDBJ  
NKR  "Modify descriptor"  2011-06-04  RCSB  
NKR  "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  NKR  "22:6 LPA"                                 PDB  ?  
2  NKR  "1-docosahexaenoyl-lysophosphatidic acid"  PDB  ?  
##
