Chemical Components in the PDB

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DQY : Summary

Code

DQY

One-letter code

X

Molecule name

3-(dimethyl-lambda~4~-sulfanyl)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(dimethyl-lambda~4~-sulfanyl)propanoic acid
OpenEye OEToolkits 1.7.2 3-(dimethyl-$l^{4}-sulfanyl)propanoic acid

Formula

C5 H12 O2 S

Formal charge

0

Molecular weight

136.213 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCS(C)C
SMILES CACTVS 3.370 C[SH](C)CCC(O)=O
SMILES OpenEye OEToolkits 1.7.2 CS(C)CCC(=O)O
Canonical SMILES CACTVS 3.370 C[SH](C)CCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 CS(C)CCC(=O)O

IUPAC InChI

InChI=1S/C5H12O2S/c1-8(2)4-3-5(6)7/h8H,3-4H2,1-2H3,(H,6,7)

IUPAC InChI key

BBSYGEAKHYDEGI-UHFFFAOYSA-N
DQY

wwPDB Information

Atom count

20 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-08-25

Last modified at

2011-12-23

Status

Released

Obsoleted

Not Assigned