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- ChemComp-1JW: (2S)-hexane-1,2,6-triol -

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Basic information

EntryDatabase: PDB chemical components / ID: 1JW
NameName: (2S)-hexane-1,2,6-triol / Synonyms: (-)-1,2,6-Hexanetriol; 6999990

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Chemical information

Composition
Formula: C6H14O3 / Number of atoms: 23 / Formula weight: 134.174 / Formal charge: 0
Others

7ouj

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1JW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OUJ
History
Create componentJun 12, 2021
Initial releaseNov 3, 2021
External linksUniChem / ChemSpider / Brenda / 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

CACTVS 3.385OCCCC[CH](O)CO
OpenEye OEToolkits 2.0.7C(CCO)CC(CO)O

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SMILES CANONICAL

CACTVS 3.385OCCCC[C@H](O)CO
OpenEye OEToolkits 2.0.7C(CCO)C[C@@H](CO)O

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InChI

InChI 1.03InChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2/t6-/m0/s1

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InChIKey

InChI 1.03ZWVMLYRJXORSEP-LURJTMIESA-N

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PDB entries

Showing all 3 items

PDB-7ouj:
Crystal structure of the flavoprotein monooxygenase RubL from rubromycin biosynthesis

PDB-7qe3:
Se-M variant of B-trefoil lectin from Salpingoeca rosetta in complex with GalNAc

PDB-9gro:
Crystal structure of the engineered C-terminal phosphatase domain from Saccharomyces cerevisiae Vip1 in complex with 1,5-InsP8 (phosphatase dead mutant, loop deletion residues 848-918)

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