Chemical Components in the PDB

pdbe.org/chem
spacer

PGX : Summary

Code

PGX

One-letter code

X

Molecule name

7-[6-(3-HYDROPEROXY-OCT-1-ENYL)-2,3-DIOXA-BICYCLO[2.2.1]HEPT-5-YL]-HEPT-5-ENOIC ACID

Synonyms

PROSTAGLANDIN G2

Systematic names

ProgramVersionName
ACDLabs 10.04 (5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid
OpenEye OEToolkits 1.5.0 (Z)-7-[(1S,4R,5R,6R)-5-[(E,3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid

Formula

C20 H32 O6

Formal charge

0

Molecular weight

368.464 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCC/C=C\CC2C1OOC(C1)C2/C=C/C(OO)CCCCC
SMILES CACTVS 3.341 CCCCC[CH](OO)C=C[CH]1[CH]2C[CH](OO2)[CH]1CC=CCCCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)OO2)OO
Canonical SMILES CACTVS 3.341 CCCCC[C@H](OO)/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCC[C@@H](\C=C\[C@H]1[C@H]2C[C@@H]([C@@H]1C\C=C/CCCC(=O)O)OO2)OO

IUPAC InChI

InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

IUPAC InChI key

SGUKUZOVHSFKPH-YNNPMVKQSA-N
PGX

wwPDB Information

Atom count

58 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-11-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned