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- ChemComp-SSH: 3-DEOXY-D-ARABINO-HEXONIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: SSH
NameName: 3-deoxy-D-arabino-hexonic acid / Synonyms: D-2-KETO-3-DEOXYGLUCONATE

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Chemical information

Composition
Formula: C6H12O6 / Number of atoms: 24 / Formula weight: 180.156 / Formal charge: 0
Others

1w3n

Type: D-saccharide / PDB classification: ATOMS / Three letter code: SSH / Model coordinates PDB-ID: 1W3N
History
Create componentJul 17, 2004
Modify descriptorJun 4, 2011
Modify linking typeJun 24, 2020
Modify synonymsMar 1, 2021
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

ACDLabs 10.04O=C(O)C(O)CC(O)C(O)CO
CACTVS 3.341OC[CH](O)[CH](O)C[CH](O)C(O)=O
OpenEye OEToolkits 1.5.0C(C(C(CO)O)O)C(C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@@H](O)[C@@H](O)C[C@H](O)C(O)=O
OpenEye OEToolkits 1.5.0C([C@@H]([C@@H](CO)O)O)[C@@H](C(=O)O)O

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InChI

InChI 1.03InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m0/s1

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InChIKey

InChI 1.03YGMNHEPVTNXLLS-VAYJURFESA-N

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SYSTEMATIC NAME

ACDLabs 10.043-deoxy-D-arabino-hexonic acid
OpenEye OEToolkits 1.5.0(2S,4S,5R)-2,4,5,6-tetrahydroxyhexanoic acid

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PDB entries

Showing all 3 items

PDB-1w3n:
Sulfolobus solfataricus 2-keto-3-deoxygluconate (KDG) aldolase complex with D-KDG

PDB-6gt8:
Sulfolobus solfataricus 2-keto-3-deoxygluconate aldolase Y132V,T157C variant

PDB-6gv2:
Sulfolobus solfataricus 2-keto-3-deoxygluconate aldolase Y103F,Y130F,A198F variant in complex with L-2-keto, 3-deoxy-galactonate

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