Chemical Components in the PDB

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CSS : Summary

Code

CSS

One-letter code

C

Molecule name

S-MERCAPTOCYSTEINE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-disulfanyl-L-alanine
OpenEye OEToolkits 1.5.0 (2R)-2-amino-3-disulfanyl-propanoic acid

Formula

C3 H7 N O2 S2

Formal charge

0

Molecular weight

153.223 Da

SMILES

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

IUPAC InChI

InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1

IUPAC InChI key

XBKONSCREBSMCS-REOHCLBHSA-N
CSS

wwPDB Information

Atom count

15 (8 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned