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- ChemComp-BU2: 1,3-BUTANEDIOL -

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Basic information

EntryDatabase: PDB chemical components / ID: BU2
NameName: 1,3-butanediol

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Chemical information

Composition
Formula: C4H10O2 / Number of atoms: 16 / Formula weight: 90.121 / Formal charge: 0
Others

1lol

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BU2 / Model coordinates PDB-ID: 1LOL
History
Create componentMay 16, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04OCCC(O)C
CACTVS 3.341C[CH](O)CCO
OpenEye OEToolkits 1.5.0CC(CCO)O

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SMILES CANONICAL

CACTVS 3.341C[C@H](O)CCO
OpenEye OEToolkits 1.5.0C[C@@H](CCO)O

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InChI

InChI 1.03InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1

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InChIKey

InChI 1.03PUPZLCDOIYMWBV-BYPYZUCNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S)-butane-1,3-diol
OpenEye OEToolkits 1.5.0(3S)-butane-1,3-diol

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