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- ChemComp-MJJ: methyl 9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galac... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: MJJ
NameName: methyl 9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid
Synonyms: methyl 9-O-acetyl-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid; methyl

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Chemical information

Composition
Formula: C14H23NO10 / Number of atoms: 48 / Formula weight: 365.333 / Formal charge: 0
Others

6nzk

SIA

Type: D-saccharide / PDB classification: ATOMS / Three letter code: MJJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NZK / Parent comp.: SIA
History
Create componentApr 8, 2019
Initial releaseJun 5, 2019
Other modificationJul 3, 2020
Modify parent residueJul 17, 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 / CompTox / PubChem / 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 12.01OC1C(NC(C)=O)C(OC(C1)(C(O)=O)OC)C(C(O)COC(=O)C)O
CACTVS 3.385CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)COC(C)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(=O)NC1C(CC(OC1C(C(COC(=O)C)O)O)(C(=O)O)OC)O

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SMILES CANONICAL

CACTVS 3.385CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)COC(C)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)O)(C(=O)O)OC)O

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InChI

InChI 1.03InChI=1S/C14H23NO10/c1-6(16)15-10-8(18)4-14(23-3,13(21)22)25-12(10)11(20)9(19)5-24-7(2)17/h8-12,18-20H,4-5H2,1-3H3,(H,15,16)(H,21,22)/t8-,9+,10+,11+,12+,14+/m0/s1

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InChIKey

InChI 1.03NIEBVOWRRSQMQG-KXEMTNKZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 9-O-acetyl-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid
OpenEye OEToolkits 2.0.7(2~{R},4~{S},5~{R},6~{R})-5-acetamido-6-[(1~{R},2~{R})-3-acetyloxy-1,2-bis(oxidanyl)propyl]-2-methoxy-4-oxidanyl-oxane-

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PDB entries

Showing all 4 items

PDB-6nzk:
Structural basis for human coronavirus attachment to sialic acid receptors

PDB-8y7y:
Local structure of HCoV-HKU1A spike in complex with TMPRSS2 and glycan

PDB-8y8b:
Local structure of HCoV-HKU1C spike in complex with TMPRSS2 and glycan

PDB-8y8j:
Local structure of HCoV-HKU1C spike in complex with glycan

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