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- ChemComp-MUS: 4-METHYL-2-OXO-2H-CHROMEN-7-YL 5-(ACETYLAMINO)-3,5-DIDEOXY-L-ERYT... -

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Basic information

EntryDatabase: PDB chemical components / ID: MUS
NameName: 4-methyl-2-oxo-2H-chromen-7-yl 5-(acetylamino)-3,5-dideoxy-L-erythro-non-2-ulopyranosidonic acid
Synonyms: METHYLUMBELLIFERYL SIALIC ACID

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Chemical information

Composition
Formula: C21H25NO11 / Number of atoms: 58 / Formula weight: 467.423 / Formal charge: 0
Others

1s0j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MUS / Model coordinates PDB-ID: 1S0J
History
Create componentJan 19, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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=C3Oc2c(ccc(OC1(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1)C(=O)O)c2)C(=C3)C
CACTVS 3.341CC(=O)N[CH]1[CH](O)C[C](O[CH]1[CH](O)[CH](O)CO)(Oc2ccc3C(=CC(=O)Oc3c2)C)C(O)=O
OpenEye OEToolkits 1.5.0CC1=CC(=O)Oc2c1ccc(c2)OC3(CC(C(C(O3)C(C(CO)O)O)NC(=O)C)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@H](O)[C@H](O)CO)(Oc2ccc3C(=CC(=O)Oc3c2)C)C(O)=O
OpenEye OEToolkits 1.5.0CC1=CC(=O)Oc2c1ccc(c2)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C21H25NO11/c1-9-5-16(27)31-15-6-11(3-4-12(9)15)32-21(20(29)30)7-13(25)17(22-10(2)24)19(33-21)18(28)14(26)8-23/h3-6,13-14,17-19,23,25-26,28H,7-8H2,1-2H3,(H,22,24)(H,29,30)/t13-,14+,17+,18+,19+,21+/m0/s1

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InChIKey

InChI 1.03KKDWIUJBUSOPGC-GKHMPSLRSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-methyl-2-oxo-2H-chromen-7-yl 5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid
OpenEye OEToolkits 1.5.0(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1s0j:
Trypanosoma cruzi trans-sialidase in complex with MuNANA (Michaelis complex)

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