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- ChemComp-3VB: D-Threitol -

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Basic information

EntryDatabase: PDB chemical components / ID: 3VB
NameName: D-Threitol

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Chemical information

Composition
Formula: C4H10O4 / Number of atoms: 18 / Formula weight: 122.12 / Formal charge: 0
Others

4rsm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3VB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RSM
History
Create componentNov 12, 2014
Initial releaseDec 10, 2014
Modify nameJun 1, 2015
External linksUniChem / ChemSpider / Brenda / ChEBI / ChemicalBook / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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 12.01OCC(O)C(O)CO
CACTVS 3.385OC[CH](O)[CH](O)CO
OpenEye OEToolkits 1.7.6C(C(C(CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@@H](O)[C@H](O)CO
OpenEye OEToolkits 1.7.6C([C@H]([C@@H](CO)O)O)O

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InChI

InChI 1.03InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1

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InChIKey

InChI 1.03UNXHWFMMPAWVPI-QWWZWVQMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R)-butane-1,2,3,4-tetrol
OpenEye OEToolkits 1.7.6(2R,3R)-butane-1,2,3,4-tetrol

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PDB entries

Showing all 1 items

PDB-4rsm:
Crystal structure of carbohydrate transporter msmeg_3599 from mycobacterium smegmatis str. mc2 155, target efi-510970, in complex with d-threitol

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