Chemical Components in the PDB

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CC8 : Summary

Code

CC8

One-letter code

X

Molecule name

(2S)-2-METHYL-3-SULFANYLPROPANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-methyl-3-sulfanylpropanoic acid
OpenEye OEToolkits 1.6.1 (2S)-2-methyl-3-sulfanyl-propanoic acid

Formula

C4 H8 O2 S

Formal charge

0

Molecular weight

120.17 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(C)CS
SMILES CACTVS 3.352 C[CH](CS)C(O)=O
SMILES OpenEye OEToolkits 1.6.1 CC(CS)C(=O)O
Canonical SMILES CACTVS 3.352 C[C@H](CS)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 C[C@H](CS)C(=O)O

IUPAC InChI

InChI=1S/C4H8O2S/c1-3(2-7)4(5)6/h3,7H,2H2,1H3,(H,5,6)/t3-/m1/s1

IUPAC InChI key

MHRDCHHESNJQIS-GSVOUGTGSA-N
CC8

wwPDB Information

Atom count

15 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-09-22

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned