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- ChemComp-KDE: prop-2-en-1-yl 3-deoxy-beta-L-gulo-oct-2-ulopyranosidonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: KDE
NameName: prop-2-en-1-yl 3-deoxy-beta-L-gulo-oct-2-ulopyranosidonic acid
Synonyms: ALPHA-7-EPI-(3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID)-2-O-ALLYL; prop-2-en-1-yl 3-deoxy-beta-L-gulo-oct-2-ulosidonic acid;

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Chemical information

Composition
Formula: C11H18O8 / Number of atoms: 37 / Formula weight: 278.256 / Formal charge: 0
Others

2r2e

Type: D-saccharide / PDB classification: ATOMS / Three letter code: KDE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2R2E
History
Create componentJan 18, 2008
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
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)C1(OC\C=C)OC(C(O)CO)C(O)C(O)C1
CACTVS 3.341OC[CH](O)[CH]1O[C](C[CH](O)[CH]1O)(OCC=C)C(O)=O
OpenEye OEToolkits 1.5.0C=CCOC1(CC(C(C(O1)C(CO)O)O)O)C(=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C11H18O8/c1-2-3-18-11(10(16)17)4-6(13)8(15)9(19-11)7(14)5-12/h2,6-9,12-15H,1,3-5H2,(H,16,17)/t6-,7+,8-,9-,11-/m1/s1

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InChIKey

InChI 1.03LEEKAQBTVJRLOA-WNPHYYBUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04prop-2-en-1-yl 3-deoxy-beta-L-gulo-oct-2-ulopyranosidonic acid
OpenEye OEToolkits 1.5.0(2R,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-prop-2-enoxy-oxane-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2r2e:
Crystal structure of S25-2 Fab in complex with Kdo analogues

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