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- ChemComp-PE7: 1-DEOXY-1-THIO-HEPTAETHYLENE GLYCOL -

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Basic information

EntryDatabase: PDB chemical components / ID: PE7
NameName: 1-deoxy-1-thio-heptaethylene glycol

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Chemical information

Composition
Formula: C14H30O7S / Number of atoms: 52 / Formula weight: 342.449 / Formal charge: 0
Others

1jjb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PE7 / Model coordinates PDB-ID: 1JJB
History
Create componentSep 9, 2001
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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(CCOCCOCCOCCOCCO)CCOCCS
CACTVS 3.341OCCOCCOCCOCCOCCOCCOCCS
OpenEye OEToolkits 1.5.0C(COCCOCCOCCOCCOCCOCCS)O

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SMILES CANONICAL

CACTVS 3.341OCCOCCOCCOCCOCCOCCOCCS
OpenEye OEToolkits 1.5.0C(COCCOCCOCCOCCOCCOCCS)O

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InChI

InChI 1.03InChI=1S/C14H30O7S/c15-1-2-16-3-4-17-5-6-18-7-8-19-9-10-20-11-12-21-13-14-22/h15,22H,1-14H2

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InChIKey

InChI 1.03ACMBXVJDKVNCGH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.0420-sulfanyl-3,6,9,12,15,18-hexaoxaicosan-1-ol
OpenEye OEToolkits 1.5.02-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

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PDB entries

Showing all 4 items

PDB-1jjb:
A neutral molecule in cation-binding site: Specific binding of PEG-SH to Acetylcholinesterase from Torpedo californica

PDB-4ewt:
The crystal structure of a putative aminohydrolase from methicillin resistant Staphylococcus aureus

PDB-5cey:
Crystal Structure of Fab 9H+3L, a putative precursor of the PGT121 family of potent HIV-1 antibodies

PDB-6kdy:
Crystal structure of the alpha bata heterodimer of human IDH3 in complex with NAD.

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