Chemical Components in the PDB

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CY4 : Summary

Code

CY4

One-letter code

C

Molecule name

S-BUTYRYL-CYSTEIN

Systematic names

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

Formula

C7 H13 N O3 S

Formal charge

0

Molecular weight

191.248 Da

SMILES

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

IUPAC InChI

InChI=1S/C7H13NO3S/c1-2-3-6(9)12-4-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m0/s1

IUPAC InChI key

QARMATOLSBVIJD-YFKPBYRVSA-N
CY4

wwPDB Information

Atom count

25 (12 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

2002-07-10

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned