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- ChemComp-SKD: 2-ACETYLAMINO-7-(1,2-DIHYDROXY-ETHYL)-3-HYDROXY-6,8-DIOXA-BICYCLO... -

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Basic information

EntryDatabase: PDB chemical components / ID: SKD
NameName: 2-acetylamino-7-(1,2-dihydroxy-ethyl)-3-hydroxy-6,8-dioxa-bicyclo[3.2.1]octane-5-carboxylic acid
Synonyms: 2,7-ANHYDRO-NEU5AC

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Chemical information

Composition
Formula: C11H17NO8 / Number of atoms: 37 / Formula weight: 291.255 / Formal charge: 0
Others

2sli

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SKD / Model coordinates PDB-ID: 2SLI
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 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(NC1C(O)CC2(OC1C(O2)C(O)CO)C(=O)O)C
CACTVS 3.341CC(=O)N[CH]1[CH](O)C[C]2(O[CH]([CH](O)CO)[CH]1O2)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(CC2(OC1C(O2)C(CO)O)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)C[C@]2(O[C@H]([C@H](O)CO)[C@@H]1O2)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H](C[C@@]2(O[C@H]1[C@H](O2)[C@@H](CO)O)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/t5-,6+,7+,8+,9+,11+/m0/s1

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InChIKey

InChI 1.03NCMJSVDTRDLWJE-YRMXFSIDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,2R,3S,5S,7R)-2-(acetylamino)-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid (non-preferred name)
OpenEye OEToolkits 1.5.0(1S,3S,4R,5R,6R)-4-acetamido-6-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-7,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid

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PDB entries

Showing all 4 items

PDB-2jkb:
Crystal structure of Streptococcus pneumoniae NanB in complex with 2, 7-anhydro-Neu5Ac

PDB-2sli:
LEECH INTRAMOLECULAR TRANS-SIALIDASE COMPLEXED WITH 2,7-ANHYDRO-NEU5AC, THE REACTION PRODUCT

PDB-3sli:
LEECH INTRAMOLECULAR TRANS-SIALIDASE COMPLEXED WITH 2,7-ANHYDRO-NEU5AC PREPARED BY SOAKING WITH 3'-SIALYLLACTOSE

PDB-4x4a:
Crystal structure of the intramolecular trans-sialidase from Ruminococcus gnavus in complex with 2,7-Anhydro-Neu5Ac

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