PDBx/mmCIF: j9pDownload

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 
#