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- ChemComp-9D2: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: 9D2
NameName: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol

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Chemical information

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

5nx7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9D2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NX7
History
Create componentMay 9, 2017
Initial releaseSep 20, 2017
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

CACTVS 3.385CCC(CO)(CO)CO
OpenEye OEToolkits 2.0.6CCC(CO)(CO)CO

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SMILES CANONICAL

CACTVS 3.385CCC(CO)(CO)CO
OpenEye OEToolkits 2.0.6CCC(CO)(CO)CO

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InChI

InChI 1.03InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3

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InChIKey

InChI 1.03ZJCCRDAZUWHFQH-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-ethyl-2-(hydroxymethyl)propane-1,3-diol

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PDB entries

Showing all 4 items

PDB-5nx6:
Crystal structure of 1,8-cineole synthase from Streptomyces clavuligerus in complex with 2-fluoroneryl diphosphate

PDB-5nx7:
Crystal structure of 1,8-cineole synthase from Streptomyces clavuligerus in complex with 2-fluoroneryl diphosphate and 2-fluorogeranyl diphosphate

PDB-7p6t:
Crystal structure of the FimH-binding decoy module of human glycoprotein 2 (GP2) (crystal form III)

PDB-8pun:
Old Yellow Enzyme from the thermophilic Ferrovum sp. JA12

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