data_J9P # _chem_comp.id J9P _chem_comp.name "(11alpha,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H36 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-27 _chem_comp.pdbx_modified_date 2018-11-30 _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 368.508 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J9P _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 6M9T _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 J9P C01 C1 C 0 1 N N N 125.471 -11.713 153.693 9.330 -2.833 0.001 C01 J9P 1 J9P C02 C2 C 0 1 N N N 125.985 -11.098 152.400 8.008 -2.753 -0.765 C02 J9P 2 J9P C03 C3 C 0 1 N N N 126.083 -9.576 152.453 6.994 -1.949 0.050 C03 J9P 3 J9P C04 C4 C 0 1 N N N 126.987 -9.075 151.320 5.672 -1.869 -0.716 C04 J9P 4 J9P C05 C5 C 0 1 N N S 126.850 -7.623 150.827 4.658 -1.064 0.099 C05 J9P 5 J9P C06 C6 C 0 1 N N N 125.442 -7.371 150.307 5.197 0.348 0.334 C06 J9P 6 J9P C07 C7 C 0 1 N N N 127.134 -6.541 151.880 3.336 -0.984 -0.667 C07 J9P 7 J9P C08 C8 C 0 1 N N N 128.465 -6.717 152.613 2.377 -0.090 0.077 C08 J9P 8 J9P C09 C9 C 0 1 N N N 129.204 -5.656 152.853 1.829 0.932 -0.532 C09 J9P 9 J9P C10 C10 C 0 1 N N R 130.501 -5.766 153.576 0.870 1.826 0.212 C10 J9P 10 J9P C11 C11 C 0 1 N N R 131.659 -4.895 152.739 1.325 3.305 0.124 C11 J9P 11 J9P C12 C12 C 0 1 N N N 132.607 -4.536 153.685 -0.003 4.073 0.341 C12 J9P 12 J9P C13 C13 C 0 1 N N N 131.851 -4.551 155.066 -1.044 3.242 -0.388 C13 J9P 13 J9P C15 C14 C 0 1 N N R 130.422 -5.107 154.822 -0.513 1.826 -0.472 C15 J9P 14 J9P C16 C15 C 0 1 N N N 129.905 -6.024 155.987 -1.457 0.869 0.258 C16 J9P 15 J9P C17 C16 C 0 1 N N N 130.792 -7.234 156.286 -2.783 0.783 -0.501 C17 J9P 16 J9P C18 C17 C 0 1 N N N 130.145 -8.236 157.242 -3.727 -0.174 0.229 C18 J9P 17 J9P C19 C18 C 0 1 N N N 130.348 -7.882 158.715 -5.053 -0.260 -0.529 C19 J9P 18 J9P C20 C19 C 0 1 N N N 131.730 -8.225 159.263 -5.997 -1.217 0.201 C20 J9P 19 J9P C21 C20 C 0 1 N N N 132.063 -7.351 160.469 -7.323 -1.303 -0.558 C21 J9P 20 J9P C22 C21 C 0 1 N N N 133.553 -7.294 160.814 -8.253 -2.245 0.161 C22 J9P 21 J9P O14 O1 O 0 1 N N N 132.307 -4.199 156.109 -2.100 3.637 -0.820 O14 J9P 22 J9P O23 O2 O 0 1 N N N 133.919 -7.460 162.009 -9.482 -2.477 -0.327 O23 J9P 23 J9P O24 O3 O 0 1 N N N 134.416 -7.066 159.922 -7.893 -2.792 1.176 O24 J9P 24 J9P O25 O4 O 0 1 N N N 132.233 -5.696 151.788 2.263 3.611 1.158 O25 J9P 25 J9P O26 O5 O 0 1 N N N 127.735 -7.454 149.753 4.441 -1.706 1.357 O26 J9P 26 J9P H1 H1 H 0 1 N N N 125.425 -12.807 153.587 10.052 -3.407 -0.580 H1 J9P 27 J9P H2 H2 H 0 1 N N N 126.151 -11.453 154.518 9.714 -1.827 0.168 H2 J9P 28 J9P H3 H3 H 0 1 N N N 124.465 -11.323 153.910 9.164 -3.323 0.961 H3 J9P 29 J9P H4 H4 H 0 1 N N N 125.300 -11.376 151.585 8.173 -2.263 -1.725 H4 J9P 30 J9P H5 H5 H 0 1 N N N 126.986 -11.505 152.193 7.623 -3.759 -0.932 H5 J9P 31 J9P H6 H6 H 0 1 N N N 126.507 -9.271 153.421 6.828 -2.438 1.010 H6 J9P 32 J9P H7 H7 H 0 1 N N N 125.079 -9.141 152.339 7.378 -0.942 0.217 H7 J9P 33 J9P H8 H8 H 0 1 N N N 126.804 -9.726 150.453 5.837 -1.379 -1.676 H8 J9P 34 J9P H9 H9 H 0 1 N N N 128.026 -9.201 151.660 5.287 -2.875 -0.883 H9 J9P 35 J9P H10 H10 H 0 1 N N N 124.720 -7.496 151.127 5.363 0.838 -0.626 H10 J9P 36 J9P H11 H11 H 0 1 N N N 125.375 -6.346 149.912 4.475 0.922 0.914 H11 J9P 37 J9P H12 H12 H 0 1 N N N 125.214 -8.089 149.505 6.139 0.292 0.879 H12 J9P 38 J9P H13 H13 H 0 1 N N N 127.144 -5.563 151.377 3.516 -0.575 -1.661 H13 J9P 39 J9P H14 H14 H 0 1 N N N 126.324 -6.562 152.624 2.907 -1.982 -0.757 H14 J9P 40 J9P H15 H15 H 0 1 N N N 128.793 -7.697 152.928 2.142 -0.292 1.111 H15 J9P 41 J9P H16 H16 H 0 1 N N N 128.864 -4.687 152.519 2.064 1.135 -1.566 H16 J9P 42 J9P H17 H17 H 0 1 N N N 130.829 -6.812 153.665 0.783 1.511 1.252 H17 J9P 43 J9P H18 H18 H 0 1 N N N 131.168 -4.015 152.298 1.743 3.524 -0.858 H18 J9P 44 J9P H19 H19 H 0 1 N N N 133.436 -5.260 153.693 -0.239 4.133 1.404 H19 J9P 45 J9P H20 H20 H 0 1 N N N 133.000 -3.531 153.473 0.060 5.071 -0.092 H20 J9P 46 J9P H21 H21 H 0 1 N N N 129.737 -4.250 154.744 -0.412 1.527 -1.515 H21 J9P 47 J9P H22 H22 H 0 1 N N N 129.838 -5.414 156.900 -1.003 -0.120 0.310 H22 J9P 48 J9P H23 H23 H 0 1 N N N 128.904 -6.391 155.716 -1.639 1.238 1.268 H23 J9P 49 J9P H24 H24 H 0 1 N N N 131.013 -7.748 155.339 -3.237 1.773 -0.552 H24 J9P 50 J9P H25 H25 H 0 1 N N N 131.730 -6.877 156.737 -2.600 0.414 -1.510 H25 J9P 51 J9P H26 H26 H 0 1 N N N 129.065 -8.268 157.036 -3.273 -1.163 0.281 H26 J9P 52 J9P H27 H27 H 0 1 N N N 130.583 -9.228 157.057 -3.910 0.195 1.239 H27 J9P 53 J9P H28 H28 H 0 1 N N N 130.190 -6.800 158.833 -5.507 0.730 -0.581 H28 J9P 54 J9P H29 H29 H 0 1 N N N 129.599 -8.429 159.306 -4.871 -0.629 -1.539 H29 J9P 55 J9P H30 H30 H 0 1 N N N 131.746 -9.282 159.567 -5.543 -2.206 0.252 H30 J9P 56 J9P H31 H31 H 0 1 N N N 132.482 -8.058 158.477 -6.180 -0.848 1.210 H31 J9P 57 J9P H32 H32 H 0 1 N N N 131.719 -6.328 160.258 -7.777 -0.313 -0.610 H32 J9P 58 J9P H33 H33 H 0 1 N N N 131.522 -7.747 161.341 -7.141 -1.672 -1.568 H33 J9P 59 J9P H34 H34 H 0 1 N N N 134.864 -7.383 162.065 -10.043 -3.089 0.169 H34 J9P 60 J9P H35 H35 H 0 1 N N N 132.891 -5.202 151.312 2.578 4.525 1.145 H35 J9P 61 J9P H36 H36 H 0 1 N N N 128.625 -7.606 150.049 4.098 -2.607 1.285 H36 J9P 62 # 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 J9P O26 C05 SING N N 1 J9P C06 C05 SING N N 2 J9P C05 C04 SING N N 3 J9P C05 C07 SING N N 4 J9P C04 C03 SING N N 5 J9P O25 C11 SING N N 6 J9P C07 C08 SING N N 7 J9P C02 C03 SING N N 8 J9P C02 C01 SING N N 9 J9P C08 C09 DOUB N E 10 J9P C11 C10 SING N N 11 J9P C11 C12 SING N N 12 J9P C09 C10 SING N N 13 J9P C10 C15 SING N N 14 J9P C12 C13 SING N N 15 J9P C15 C13 SING N N 16 J9P C15 C16 SING N N 17 J9P C13 O14 DOUB N N 18 J9P C16 C17 SING N N 19 J9P C17 C18 SING N N 20 J9P C18 C19 SING N N 21 J9P C19 C20 SING N N 22 J9P C20 C21 SING N N 23 J9P O24 C22 DOUB N N 24 J9P C21 C22 SING N N 25 J9P C22 O23 SING N N 26 J9P C01 H1 SING N N 27 J9P C01 H2 SING N N 28 J9P C01 H3 SING N N 29 J9P C02 H4 SING N N 30 J9P C02 H5 SING N N 31 J9P C03 H6 SING N N 32 J9P C03 H7 SING N N 33 J9P C04 H8 SING N N 34 J9P C04 H9 SING N N 35 J9P C06 H10 SING N N 36 J9P C06 H11 SING N N 37 J9P C06 H12 SING N N 38 J9P C07 H13 SING N N 39 J9P C07 H14 SING N N 40 J9P C08 H15 SING N N 41 J9P C09 H16 SING N N 42 J9P C10 H17 SING N N 43 J9P C11 H18 SING N N 44 J9P C12 H19 SING N N 45 J9P C12 H20 SING N N 46 J9P C15 H21 SING N N 47 J9P C16 H22 SING N N 48 J9P C16 H23 SING N N 49 J9P C17 H24 SING N N 50 J9P C17 H25 SING N N 51 J9P C18 H26 SING N N 52 J9P C18 H27 SING N N 53 J9P C19 H28 SING N N 54 J9P C19 H29 SING N N 55 J9P C20 H30 SING N N 56 J9P C20 H31 SING N N 57 J9P C21 H32 SING N N 58 J9P C21 H33 SING N N 59 J9P O23 H34 SING N N 60 J9P O25 H35 SING N N 61 J9P O26 H36 SING N N 62 # 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 J9P SMILES ACDLabs 12.01 "CCCCC(C\C=C\C1C(C(CC1O)=O)CCCCCCC(O)=O)(C)O" J9P InChI InChI 1.03 "InChI=1S/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h9,11,16-17,19,23,26H,3-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16-,17-,19-,21+/m1/s1" J9P InChIKey InChI 1.03 CNWGPXZGIIOYDL-AGRNYGATSA-N J9P SMILES_CANONICAL CACTVS 3.385 "CCCC[C@](C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O" J9P SMILES CACTVS 3.385 "CCCC[C](C)(O)CC=C[CH]1[CH](O)CC(=O)[CH]1CCCCCCC(O)=O" J9P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCC[C@@](C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O" J9P SMILES "OpenEye OEToolkits" 2.0.6 "CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)O)O)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 J9P "SYSTEMATIC NAME" ACDLabs 12.01 "(11alpha,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid" J9P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-[(1~{R},2~{R},3~{R})-2-[(~{E},4~{S})-4-methyl-4-oxidanyl-oct-1-enyl]-3-oxidanyl-5-oxidanylidene-cyclopentyl]heptanoic 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 J9P "Create component" 2018-08-27 RCSB J9P "Initial release" 2018-12-05 RCSB #