data_PJ2 # _chem_comp.id PJ2 _chem_comp.name "(5Z,12Z,15S)-15-hydroxy-11-oxoprosta-5,9,12-trien-1-oic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H30 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "delta12-prostaglandine J2" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-29 _chem_comp.pdbx_modified_date 2021-03-01 _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 334.450 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PJ2 _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 3A73 _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 PJ2 CAA CAA C 0 1 N N N 10.955 35.693 -30.652 7.705 3.635 -0.929 CAA PJ2 1 PJ2 OAB OAB O 0 1 N N N 6.901 29.529 -30.416 -6.147 3.010 -0.987 OAB PJ2 2 PJ2 OAC OAC O 0 1 N N N 12.012 30.937 -38.129 2.362 -3.558 -0.620 OAC PJ2 3 PJ2 OAD OAD O 0 1 N N N 7.156 31.071 -28.886 -5.129 4.674 0.052 OAD PJ2 4 PJ2 OAE OAE O 0 1 N N N 11.007 33.829 -34.475 2.131 1.071 1.570 OAE PJ2 5 PJ2 CAF CAF C 0 1 N N N 7.476 29.621 -34.193 -4.221 -1.462 0.127 CAF PJ2 6 PJ2 CAG CAG C 0 1 N N N 7.713 29.028 -35.408 -3.310 -2.252 -0.387 CAG PJ2 7 PJ2 CAH CAH C 0 1 N N N 11.025 28.873 -37.775 0.186 -4.481 -1.004 CAH PJ2 8 PJ2 CAI CAI C 0 1 N N N 10.277 28.317 -36.836 -1.048 -4.191 -0.621 CAI PJ2 9 PJ2 CAJ CAJ C 0 1 N N N 10.965 31.805 -35.837 0.921 -1.535 1.068 CAJ PJ2 10 PJ2 CAK CAK C 0 1 N N N 11.766 36.224 -31.812 6.198 3.409 -0.798 CAK PJ2 11 PJ2 CAL CAL C 0 1 N N N 8.001 30.784 -33.641 -3.842 -0.082 0.598 CAL PJ2 12 PJ2 CAM CAM C 0 1 N N N 8.535 29.663 -36.253 -1.858 -1.850 -0.353 CAM PJ2 13 PJ2 CAN CAN C 0 1 N N N 11.767 32.808 -36.412 2.405 -1.275 1.058 CAN PJ2 14 PJ2 CAO CAO C 0 1 N N N 11.351 35.699 -33.193 5.940 2.013 -0.227 CAO PJ2 15 PJ2 CAP CAP C 0 1 N N N 8.252 30.499 -32.132 -4.761 0.951 -0.057 CAP PJ2 16 PJ2 CAQ CAQ C 0 1 N N N 12.185 36.163 -34.395 4.432 1.786 -0.096 CAQ PJ2 17 PJ2 CAR CAR C 0 1 N N N 7.750 31.524 -31.137 -4.377 2.352 0.422 CAR PJ2 18 PJ2 CAS CAS C 0 1 N N N 12.608 35.082 -35.404 4.174 0.390 0.475 CAS PJ2 19 PJ2 CAT CAT C 0 1 N N N 7.203 30.648 -30.050 -5.282 3.369 -0.223 CAT PJ2 20 PJ2 CAU CAU C 0 1 N N N 11.330 30.139 -37.493 1.158 -3.538 -0.441 CAU PJ2 21 PJ2 CAV CAV C 0 1 N N N 10.762 30.527 -36.336 0.420 -2.560 0.381 CAV PJ2 22 PJ2 CAW CAW C 0 1 N N S 11.483 34.149 -35.710 2.667 0.163 0.605 CAW PJ2 23 PJ2 CAX CAX C 0 1 N N S 9.938 29.366 -35.872 -1.032 -2.976 0.273 CAX PJ2 24 PJ2 HAA HAA H 0 1 N N N 11.329 36.127 -29.713 8.172 3.552 0.053 HAA PJ2 25 PJ2 HAAA HAAA H 0 0 N N N 9.898 35.968 -30.787 8.129 2.886 -1.597 HAAA PJ2 26 PJ2 HAAB HAAB H 0 0 N N N 11.047 34.598 -30.612 7.889 4.630 -1.335 HAAB PJ2 27 PJ2 HOAD HOAD H 0 0 N N N 6.844 30.382 -28.311 -5.734 5.289 -0.386 HOAD PJ2 28 PJ2 HOAE HOAE H 0 0 N N N 10.813 34.625 -33.994 2.511 0.976 2.454 HOAE PJ2 29 PJ2 HAF HAF H 0 1 N N N 6.768 29.101 -33.565 -5.243 -1.801 0.212 HAF PJ2 30 PJ2 HAG HAG H 0 1 N N N 7.255 28.086 -35.672 -3.600 -3.191 -0.836 HAG PJ2 31 PJ2 HAH HAH H 0 1 N N N 11.351 28.360 -38.668 0.444 -5.311 -1.645 HAH PJ2 32 PJ2 HAI HAI H 0 1 N N N 9.973 27.282 -36.789 -1.933 -4.741 -0.905 HAI PJ2 33 PJ2 HAJ HAJ H 0 1 N N N 10.458 32.055 -34.917 0.263 -0.891 1.634 HAJ PJ2 34 PJ2 HAK HAK H 0 1 N N N 11.653 37.318 -31.824 5.774 4.158 -0.130 HAK PJ2 35 PJ2 HAKA HAKA H 0 0 N N N 12.814 35.933 -31.646 5.731 3.492 -1.779 HAKA PJ2 36 PJ2 HAL HAL H 0 1 N N N 8.944 31.052 -34.141 -3.947 -0.027 1.682 HAL PJ2 37 PJ2 HALA HALA H 0 0 N N N 7.292 31.616 -33.759 -2.808 0.125 0.322 HALA PJ2 38 PJ2 HAM HAM H 0 1 N N N 8.349 29.317 -37.281 -1.509 -1.664 -1.368 HAM PJ2 39 PJ2 HAMA HAMA H 0 0 N N N 8.358 30.747 -36.197 -1.746 -0.943 0.242 HAMA PJ2 40 PJ2 HAN HAN H 0 1 N N N 12.828 32.546 -36.290 2.806 -1.419 2.061 HAN PJ2 41 PJ2 HANA HANA H 0 0 N N N 11.534 32.897 -37.483 2.890 -1.966 0.369 HANA PJ2 42 PJ2 HAO HAO H 0 1 N N N 11.423 34.602 -33.155 6.363 1.263 -0.895 HAO PJ2 43 PJ2 HAOA HAOA H 0 0 N N N 10.318 36.035 -33.368 6.406 1.929 0.754 HAOA PJ2 44 PJ2 HAP HAP H 0 1 N N N 7.747 29.551 -31.897 -4.656 0.895 -1.140 HAP PJ2 45 PJ2 HAPA HAPA H 0 0 N N N 9.341 30.428 -31.997 -5.795 0.743 0.219 HAPA PJ2 46 PJ2 HAQ HAQ H 0 1 N N N 11.579 36.899 -34.944 4.009 2.536 0.572 HAQ PJ2 47 PJ2 HAQA HAQA H 0 0 N N N 13.107 36.611 -33.996 3.966 1.869 -1.078 HAQA PJ2 48 PJ2 HAR HAR H 0 1 N N N 8.555 32.180 -30.775 -4.482 2.407 1.506 HAR PJ2 49 PJ2 HARA HARA H 0 0 N N N 6.979 32.179 -31.569 -3.343 2.559 0.146 HARA PJ2 50 PJ2 HAS HAS H 0 1 N N N 12.926 35.572 -36.336 4.598 -0.360 -0.194 HAS PJ2 51 PJ2 HASA HASA H 0 0 N N N 13.441 34.505 -34.977 4.641 0.307 1.456 HASA PJ2 52 PJ2 HAW HAW H 0 1 N N N 10.838 34.676 -36.429 2.189 0.334 -0.359 HAW PJ2 53 PJ2 HAX HAX H 0 1 N N N 10.081 29.140 -34.805 -1.426 -3.228 1.257 HAX PJ2 54 # # 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 PJ2 CAA CAK SING N N 1 PJ2 OAB CAT DOUB N N 2 PJ2 OAC CAU DOUB N N 3 PJ2 OAD CAT SING N N 4 PJ2 OAE CAW SING N N 5 PJ2 CAF CAG DOUB N N 6 PJ2 CAF CAL SING N N 7 PJ2 CAG CAM SING N N 8 PJ2 CAH CAI DOUB N N 9 PJ2 CAH CAU SING N N 10 PJ2 CAI CAX SING N Z 11 PJ2 CAJ CAN SING N N 12 PJ2 CAJ CAV DOUB N N 13 PJ2 CAK CAO SING N N 14 PJ2 CAL CAP SING N N 15 PJ2 CAM CAX SING N N 16 PJ2 CAN CAW SING N N 17 PJ2 CAO CAQ SING N N 18 PJ2 CAP CAR SING N N 19 PJ2 CAQ CAS SING N N 20 PJ2 CAR CAT SING N N 21 PJ2 CAS CAW SING N Z 22 PJ2 CAU CAV SING N N 23 PJ2 CAV CAX SING N N 24 PJ2 CAA HAA SING N N 25 PJ2 CAA HAAA SING N N 26 PJ2 CAA HAAB SING N N 27 PJ2 OAD HOAD SING N N 28 PJ2 OAE HOAE SING N N 29 PJ2 CAF HAF SING N N 30 PJ2 CAG HAG SING N N 31 PJ2 CAH HAH SING N N 32 PJ2 CAI HAI SING N N 33 PJ2 CAJ HAJ SING N N 34 PJ2 CAK HAK SING N N 35 PJ2 CAK HAKA SING N N 36 PJ2 CAL HAL SING N N 37 PJ2 CAL HALA SING N N 38 PJ2 CAM HAM SING N N 39 PJ2 CAM HAMA SING N N 40 PJ2 CAN HAN SING N N 41 PJ2 CAN HANA SING N N 42 PJ2 CAO HAO SING N N 43 PJ2 CAO HAOA SING N N 44 PJ2 CAP HAP SING N N 45 PJ2 CAP HAPA SING N N 46 PJ2 CAQ HAQ SING N N 47 PJ2 CAQ HAQA SING N N 48 PJ2 CAR HAR SING N N 49 PJ2 CAR HARA SING N N 50 PJ2 CAS HAS SING N N 51 PJ2 CAS HASA SING N N 52 PJ2 CAW HAW SING N N 53 PJ2 CAX HAX SING N N 54 # # 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 PJ2 SMILES ACDLabs 11.02 "O=C(O)CCC/C=C\CC1C=CC(=O)\C1=C/CC(O)CCCCC" PJ2 SMILES_CANONICAL CACTVS 3.352 "CCCCC[C@H](O)C\C=C/1[C@@H](C\C=C/CCCC(O)=O)C=CC/1=O" PJ2 SMILES CACTVS 3.352 "CCCCC[CH](O)CC=C1[CH](CC=CCCCC(O)=O)C=CC1=O" PJ2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCC[C@@H](C/C=C\1/[C@H](C=CC1=O)C/C=C\CCCC(=O)O)O" PJ2 SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCC(CC=C1C(C=CC1=O)CC=CCCCC(=O)O)O" PJ2 InChI InChI 1.03 "InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14-/t16-,17-/m0/s1" PJ2 InChIKey InChI 1.03 TUXFWOHFPFBNEJ-WHYHPIPXSA-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 PJ2 "SYSTEMATIC NAME" ACDLabs 11.02 "(5Z,12Z,15S)-15-hydroxy-11-oxoprosta-5,9,12-trien-1-oic acid" PJ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(Z)-7-[(1S,5Z)-5-[(3S)-3-hydroxyoctylidene]-4-oxo-cyclopent-2-en-1-yl]hept-5-enoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PJ2 "Create component" 2009-09-29 PDBJ PJ2 "Modify descriptor" 2011-06-04 RCSB PJ2 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PJ2 _pdbx_chem_comp_synonyms.name "delta12-prostaglandine J2" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##