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.

DSB : Summary

Code

DSB

One-letter code

X

Molecule name

4,7-DIOXOSEBACIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 4,7-dioxodecanedioic acid
OpenEye OEToolkits 1.5.0 4,7-dioxodecanedioic acid

Formula

C10 H14 O6

Formal charge

0

Molecular weight

230.215 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(CCC(=O)CCC(=O)O)CCC(=O)O
SMILES CACTVS 3.341 OC(=O)CCC(=O)CCC(=O)CCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CC(=O)CCC(=O)O)C(=O)CCC(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)CCC(=O)CCC(=O)CCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CC(=O)CCC(=O)O)C(=O)CCC(=O)O

IUPAC InChI

InChI=1S/C10H14O6/c11-7(3-5-9(13)14)1-2-8(12)4-6-10(15)16/h1-6H2,(H,13,14)(H,15,16)

IUPAC InChI key

DUAWJQCMZICMIK-UHFFFAOYSA-N
DSB

wwPDB Information

Atom count

30 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-03-19

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned