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- ChemComp-BUD: (2S,3S)-butane-2,3-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: BUD
NameName: (2S,3S)-butane-2,3-diol

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Chemical information

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

3ovv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BUD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OVV
History
Create componentSep 20, 2010
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / ChemicalBook / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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 3.370C[CH](O)[CH](C)O
OpenEye OEToolkits 1.7.0CC(C(C)O)O

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SMILES CANONICAL

CACTVS 3.370C[C@H](O)[C@H](C)O
OpenEye OEToolkits 1.7.0C[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-/m0/s1

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InChIKey

InChI 1.03OWBTYPJTUOEWEK-IMJSIDKUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,3S)-butane-2,3-diol
OpenEye OEToolkits 1.7.0(2S,3S)-butane-2,3-diol

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PDB entries

Showing all 6 items

PDB-3ovv:
Human cAMP-dependent protein kinase in complex with an inhibitor

PDB-3poo:
human cAMP-dependent protein kinase in complex with an inhibitor

PDB-4xct:
Crystal structure of a hydroxamate based inhibitor ARP101 (EN73) in complex with the MMP-9 catalytic domain.

PDB-5d7s:
Crystal structure of MOR04357, a neutralizing anti-human GM-CSF antibody Fab fragment

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

PDB-9giq:
BFL1 covalently bound to inhibitor compound 13

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