Chemical Components in the PDB

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CSA : Summary

Code

CSA

One-letter code

C

Molecule name

S-ACETONYLCYSTEINE

Systematic names

ProgramVersionName
ACDLabs 10.04 S-(2-oxopropyl)-L-cysteine
OpenEye OEToolkits 1.5.0 (2R)-2-amino-3-(2-oxopropylsulfanyl)propanoic acid

Formula

C6 H11 N O3 S

Formal charge

0

Molecular weight

177.221 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CSCC(=O)C
SMILES CACTVS 3.341 CC(=O)CSC[CH](N)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)CSCC(C(=O)O)N
Canonical SMILES CACTVS 3.341 CC(=O)CSC[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)CSC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C6H11NO3S/c1-4(8)2-11-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1

IUPAC InChI key

BYMSHHJFWDLNBG-YFKPBYRVSA-N
CSA

wwPDB Information

Atom count

22 (11 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

2000-09-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned