Chemical Components in the PDB

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CCS : Summary

Code

CCS

One-letter code

C

Molecule name

CARBOXYMETHYLATED CYSTEINE

Systematic names

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

Formula

C5 H9 N O4 S

Formal charge

0

Molecular weight

179.194 Da

SMILES

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

IUPAC InChI

InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1

IUPAC InChI key

GBFLZEXEOZUWRN-VKHMYHEASA-N
CCS

wwPDB Information

Atom count

20 (11 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

2023-11-03

Status

Released

Obsoleted

Not Assigned