Chemical Components in the PDB

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DEC : Summary

Code

DEC

One-letter code

X

Molecule name

SEBACIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 decanedioic acid
OpenEye OEToolkits 1.5.0 decanedioic acid

Formula

C10 H18 O4

Formal charge

0

Molecular weight

202.248 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCCCCCCCC(=O)O
SMILES CACTVS 3.341 OC(=O)CCCCCCCCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CCCCC(=O)O)CCCC(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)CCCCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CCCCC(=O)O)CCCC(=O)O

IUPAC InChI

InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)

IUPAC InChI key

CXMXRPHRNRROMY-UHFFFAOYSA-N
DEC

wwPDB Information

Atom count

32 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned