Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

PG2 : Summary

Code

PG2

One-letter code

X

Molecule name

PROSTAGLANDIN D2

Systematic names

ProgramVersionName
ACDLabs 10.04 (5Z,9alpha,13E,15S)-9,15-dihydroxy-11-oxoprosta-5,13-dien-1-oic acid
OpenEye OEToolkits 1.5.0 (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-cyclopentyl]hept-5-enoic acid

Formula

C20 H32 O5

Formal charge

0

Molecular weight

352.465 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1CC(O)C(C\C=C/CCCC(=O)O)C1/C=C/C(O)CCCCC
SMILES CACTVS 3.341 CCCCC[CH](O)C=C[CH]1[CH](CC=CCCCC(O)=O)[CH](O)CC1=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCC(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)O)O
Canonical SMILES CACTVS 3.341 CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCC[C@@H](\C=C\[C@@H]1[C@H]([C@H](CC1=O)O)C\C=C/CCCC(=O)O)O

IUPAC InChI

InChI=1S/C20H32O5/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/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1

IUPAC InChI key

BHMBVRSPMRCCGG-OUTUXVNYSA-N
PG2

wwPDB Information

Atom count

57 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-01-06

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned