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- ChemComp-OSS: 6-(HYDROXYETHYLDITHIO)-8-(AMINOMETHYLTHIO)OCTANOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: OSS
NameName: 6-(hydroxyethyldithio)-8-(aminomethylthio)octanoic acid

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Chemical information

Composition
Formula: C11H23NO3S3 / Number of atoms: 41 / Formula weight: 313.5 / Formal charge: 0
Others

1htp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OSS / Model coordinates PDB-ID: 1HTP
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341NCSCC[C@H](CCCCC(O)=O)SSCCO
OpenEye OEToolkits 1.5.0C(CCC(=O)O)C[C@@H](CCSCN)SSCCO

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03BFRWEULQQALYNZ-JTQLQIEISA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1htp:
REFINED STRUCTURES AT 2 ANGSTROMS AND 2.2 ANGSTROMS OF THE TWO FORMS OF THE H-PROTEIN, A LIPOAMIDE-CONTAINING PROTEIN OF THE GLYCINE DECARBOXYLASE COMPLEX

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