Chemical Components in the PDB

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XPG : Summary

Code

XPG

One-letter code

X

Molecule name

7-[(1R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid

Synonyms

Prostaglandin E1

Systematic names

ProgramVersionName
ACDLabs 12.01 (11alpha,12alpha,13E,15S)-11,15-dihydroxy-9-oxoprost-13-en-1-oic acid
OpenEye OEToolkits 1.7.6 7-[(1R,2R,3R)-3-oxidanyl-5-oxidanylidene-2-[(E,3S)-3-oxidanyloct-1-enyl]cyclopentyl]heptanoic acid

Formula

C20 H34 O5

Formal charge

0

Molecular weight

354.481 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCCCCCC1C(=O)CC(O)C1/C=C/C(O)CCCCC
SMILES CACTVS 3.385 CCCCC[CH](O)C=C[CH]1[CH](O)CC(=O)[CH]1CCCCCCC(O)=O
SMILES OpenEye OEToolkits 1.7.6 CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O
Canonical SMILES CACTVS 3.385 CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O

IUPAC InChI

InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1

IUPAC InChI key

GMVPRGQOIOIIMI-DWKJAMRDSA-N
XPG

wwPDB Information

Atom count

59 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-17

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned