ChemComp-KO2: prop-2-en-1-yl D-glycero-alpha-D-talo-oct-2-ulopyranosidonic acid

Basic information

• Entry: Database: PDB chemical components / ID: KO2
• Name: Name: prop-2-en-1-yl D-glycero-alpha-D-talo-oct-2-ulopyranosidonic acid; Synonyms: prop-2-en-1-yl D-glycero-alpha-D-talo-oct-2-ulosidonic acid; prop-2-en-1-yl D-glycero-D-talo-oct-2-ulosidonic acid

Chemical information

Composition

Formula: C₁₁H₁₈O₉ / Number of atoms: 38 / Formula weight: 294.255 / Formal charge: 0

Others

2r2h

KDO

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: KO2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2R2H / Parent comp.: KDO

History

Create component	Jan 18, 2008
Modify descriptor	Jun 4, 2011
Other modification	Jul 3, 2020
Modify parent residue	Jul 17, 2020
Modify synonyms	Jul 17, 2020
Modify linking type	Jul 17, 2020
Modify atom id	Jul 17, 2020
Modify component atom id	Jul 17, 2020
Modify leaving atom flag	Jul 17, 2020

• External links: UniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 10.04: O=C(O)C1(OC\C=C)OC(C(O)CO)C(O)C(O)C1O
• CACTVS 3.341: OC[CH](O)[CH]1O[C](OCC=C)([CH](O)[CH](O)[CH]1O)C(O)=O
• OpenEye OEToolkits 1.5.0: C=CCOC1(C(C(C(C(O1)C(CO)O)O)O)O)C(=O)O

SMILES CANONICAL

• CACTVS 3.341: OC[C@@H](O)[C@H]1O[C@](OCC=C)([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O
• OpenEye OEToolkits 1.5.0: C=CCO[C@@]1([C@H]([C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)O)C(=O)O

InChI

• InChI 1.03: InChI=1S/C11H18O9/c1-2-3-19-11(10(17)18)9(16)7(15)6(14)8(20-11)5(13)4-12/h2,5-9,12-16H,1,3-4H2,(H,17,18)/t5-,6-,7+,8-,9+,11-/m1/s1

InChIKey

• InChI 1.03: MJWRJGHIYDIAQR-RUEXUQCSSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: prop-2-en-1-yl D-glycero-alpha-D-talo-oct-2-ulopyranosidonic acid
• OpenEye OEToolkits 1.5.0: (2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-2-prop-2-enoxy-oxane-2-carboxylic acid

PDB entries

Showing all 4 items

PDB-2r2h:
Structure of S25-2 in Complex with Ko

PDB-3ijh:
Structure of S67-27 in Complex with Ko

PDB-3oke:
Crystal structure of S25-39 in complex with Ko

PDB-6usc:
Structure of Human Intelectin-1 in complex with KO