Chemical Components in the PDB

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OSS : Summary

Code

OSS

One-letter code

X

Molecule name

6-(HYDROXYETHYLDITHIO)-8-(AMINOMETHYLTHIO)OCTANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (6S)-8-[(aminomethyl)sulfanyl]-6-[(2-hydroxyethyl)disulfanyl]octanoic acid
OpenEye OEToolkits 1.5.0 (6S)-8-(aminomethylsulfanyl)-6-(2-hydroxyethyldisulfanyl)octanoic acid

Formula

C11 H23 N O3 S3

Formal charge

0

Molecular weight

313.5 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCCCC(SSCCO)CCSCN
SMILES CACTVS 3.341 NCSCC[CH](CCCCC(O)=O)SSCCO
SMILES OpenEye OEToolkits 1.5.0 C(CCC(=O)O)CC(CCSCN)SSCCO
Canonical SMILES CACTVS 3.341 NCSCC[C@H](CCCCC(O)=O)SSCCO
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CCC(=O)O)C[C@@H](CCSCN)SSCCO

IUPAC InChI

InChI=1S/C11H23NO3S3/c12-9-16-7-5-10(18-17-8-6-13)3-1-2-4-11(14)15/h10,13H,1-9,12H2,(H,14,15)/t10-/m0/s1

IUPAC InChI key

BFRWEULQQALYNZ-JTQLQIEISA-N
OSS

wwPDB Information

Atom count

41 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned