ChemComp-KDF: 3-deoxy-alpha-D-erythro-hex-2-ulofuranosonic acid

Basic information

• Entry: Database: PDB chemical components / ID: KDF
• Name: Name: 3-deoxy-alpha-D-erythro-hex-2-ulofuranosonic acid; Synonyms: 2-keto-3-deoxygluconate; 3-deoxy-alpha-D-erythro-hex-2-ulosonic acid; 3-deoxy-D-erythro-hex-2-ulosonic acid

Chemical information

Composition

Formula: C₆H₁₀O₆ / Number of atoms: 22 / Formula weight: 178.14 / Formal charge: 0

Others

2var

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: KDF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VAR

History

Create component	Sep 4, 2007
Modify descriptor	Jun 4, 2011
Other modification	Jul 3, 2020
Modify synonyms	Jul 17, 2020
Modify internal type	Jul 17, 2020
Modify linking type	Jul 17, 2020
Modify atom id	Jul 17, 2020
Modify component atom id	Jul 17, 2020

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Details

SMILES

• ACDLabs 10.04: O=C(O)C1(O)OC(CO)C(O)C1
• CACTVS 3.341: OC[CH]1O[C](O)(C[CH]1O)C(O)=O
• OpenEye OEToolkits 1.5.0: C1C(C(OC1(C(=O)O)O)CO)O

SMILES CANONICAL

• CACTVS 3.341: OC[C@H]1O[C@](O)(C[C@@H]1O)C(O)=O
• OpenEye OEToolkits 1.5.0: C1[C@@H]([C@H](O[C@]1(C(=O)O)O)CO)O

InChI

• InChI 1.03: InChI=1S/C6H10O6/c7-2-4-3(8)1-6(11,12-4)5(9)10/h3-4,7-8,11H,1-2H2,(H,9,10)/t3-,4+,6+/m0/s1

InChIKey

• InChI 1.03: RCUMQJPRQWRUNN-MRKVFDINSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: 3-deoxy-alpha-D-erythro-hex-2-ulofuranosonic acid
• OpenEye OEToolkits 1.5.0: (2R,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylic acid

PDB entries

Showing all 1 items

PDB-2var:
Crystal structure of Sulfolobus solfataricus 2-keto-3-deoxygluconate kinase complexed with 2-keto-3-deoxygluconate