Chemical Components in the PDB

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J9P : Summary

Code

J9P

One-letter code

X

Molecule name

(11alpha,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (11alpha,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid
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

Formula

C21 H36 O5

Formal charge

0

Molecular weight

368.508 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCCCC(C\C=C\C1C(C(CC1O)=O)CCCCCCC(O)=O)(C)O
SMILES CACTVS 3.385 CCCC[C](C)(O)CC=C[CH]1[CH](O)CC(=O)[CH]1CCCCCCC(O)=O
SMILES OpenEye OEToolkits 2.0.6 CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O
Canonical SMILES CACTVS 3.385 CCCC[C@](C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
Canonical SMILES 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

IUPAC InChI

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

IUPAC InChI key

CNWGPXZGIIOYDL-AGRNYGATSA-N
J9P

wwPDB Information

Atom count

62 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-27

Last modified at

2018-11-30

Status

Released

Obsoleted

Not Assigned