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- ChemComp-SLM: (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: SLM
NameName: (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide
Synonyms: SIALYLAMIDE

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Chemical information

Composition
Formula: C11H20N2O8 / Number of atoms: 41 / Formula weight: 308.285 / Formal charge: 0
Others

2xwo

Type: D-saccharide, beta linking / PDB classification: ATOMS / Three letter code: SLM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XWO
History
Create componentNov 4, 2010
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 2020
External linksUniChem / ChemSpider / ChEBI / PubChem / SureChEMBL / ZINC / 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(N)C1(O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1
CACTVS 3.352CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(N)=O
OpenEye OEToolkits 1.6.1CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)N)O)O

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SMILES CANONICAL

CACTVS 3.352CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(N)=O
OpenEye OEToolkits 1.6.1CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)N)O)O

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InChI

InChI 1.03InChI=1S/C11H20N2O8/c1-4(15)13-7-5(16)2-11(20,10(12)19)21-9(7)8(18)6(17)3-14/h5-9,14,16-18,20H,2-3H2,1H3,(H2,12,19)(H,13,15)/t5-,6+,7+,8+,9+,11-/m0/s1

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InChIKey

InChI 1.03PKSULYZGXFBQIQ-PFQGKNLYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,4S,5R,6R)-5-(acetylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxamide
OpenEye OEToolkits 1.6.1(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide

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PDB entries

Showing all 1 items

PDB-2xwo:
SiaP R147E mutant in complex with sialylamide

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