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 ? ##