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- ChemComp-BU9: Meso-2,3-Butanediol -

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Basic information

EntryDatabase: PDB chemical components / ID: BU9
NameName: Meso-2,3-Butanediol

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Chemical information

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

3zci

Type: non-polymer / PDB classification: HETAIN / Three letter code: BU9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZCI
History
Create componentNov 20, 2012
Initial releaseOct 9, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / Brenda / ChEBI / DrugBank / Metabolights / NMRShiftDB / 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 12.01OC(C)C(O)C
CACTVS 3.385C[CH](O)[CH](C)O
OpenEye OEToolkits 1.9.2CC(C(C)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](O)[C@@H](C)O
OpenEye OEToolkits 1.9.2C[C@H]([C@H](C)O)O

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InChI

InChI 1.03InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+

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InChIKey

InChI 1.03OWBTYPJTUOEWEK-ZXZARUISSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3S)-butane-2,3-diol
OpenEye OEToolkits 1.9.2(2S,3R)-butane-2,3-diol

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PDB entries

Showing all 4 items

PDB-3zci:
Crystal structure of Helicobacter pylori T4SS protein CagL in a cubic crystal form with a distorted helical conformation of the RGD-motif

PDB-5ja2:
EntF, a Terminal Nonribosomal Peptide Synthetase Module Bound to the non-Native MbtH-Like Protein PA2412

PDB-6y1w:
Xcc4156, a flavin-dependent halogenase from Xanthomonas campestris

PDB-8awy:
Millisecond cryo-trapping by the spitrobot crystal plunger, Serial measurement Xylose Isomerase with 2,3-butanediol at 50ms

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