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- ChemComp-MN0: methyl 3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-alpha-D-gal... -

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Basic information

EntryDatabase: PDB chemical components / ID: MN0
NameName: methyl 3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid
Synonyms: methyl 3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-alpha-D-galacto-non-2-ulosidonic acid; methyl

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Chemical information

Composition
Formula: C12H21NO10 / Number of atoms: 44 / Formula weight: 339.296 / Formal charge: 0
Others

3sis

SIA

Type: D-saccharide / PDB classification: ATOMS / Three letter code: MN0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SIS / Parent comp.: SIA
History
Create componentJul 21, 2011
Modify atom idSep 21, 2011
Other modificationJul 3, 2020
Modify parent residueJul 17, 2020
Modify synonymsJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 2020
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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 12.01O=C(O)C1(OC)OC(C(NC(=O)CO)C(O)C1)C(O)C(O)CO
CACTVS 3.370CO[C]1(C[CH](O)[CH](NC(=O)CO)[CH](O1)[CH](O)[CH](O)CO)C(O)=O
OpenEye OEToolkits 1.7.2COC1(CC(C(C(O1)C(C(CO)O)O)NC(=O)CO)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CO[C@@]1(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O
OpenEye OEToolkits 1.7.2CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C12H21NO10/c1-22-12(11(20)21)2-5(16)8(13-7(18)4-15)10(23-12)9(19)6(17)3-14/h5-6,8-10,14-17,19H,2-4H2,1H3,(H,13,18)(H,20,21)/t5-,6+,8+,9+,10+,12+/m0/s1

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InChIKey

InChI 1.03NFUCYHODBBSMAK-BLMTXZDNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid
OpenEye OEToolkits 1.7.2(2R,4S,5R,6R)-2-methoxy-4-oxidanyl-5-(2-oxidanylethanoylamino)-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic

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IUPAC CARBOHYDRATE SYMBOL

PDB-CARE 1.02-O-methyl-5-N-glycolyl-a-D-neuraminic acid

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PDB entries

Showing all 3 items

PDB-3sis:
Crystal structure of Porcine CRW-8 Rotavirus VP8* in complex with aceramido-GM3_Gc

PDB-3tay:
Crystal structure of porcine rotavirus CRW-8 VP8* in complex with N-glycolylneuraminic acid

PDB-3tb0:
Crystal structure of Rhesus Rotavirus VP8* in complex with N-Glycolylneuraminic acid

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