Chemical Components in the PDB

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PEC : Summary

Code

PEC

One-letter code

C

Molecule name

S,S-PENTYLTHIOCYSTEINE

Systematic names

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

Formula

C8 H17 N O2 S2

Formal charge

0

Molecular weight

223.356 Da

SMILES

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

IUPAC InChI

InChI=1S/C8H17NO2S2/c1-2-3-4-5-12-13-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-/m0/s1

IUPAC InChI key

QFYJSCJLKKAFDH-ZETCQYMHSA-N
PEC

wwPDB Information

Atom count

30 (13 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