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- ChemComp-5N6: 9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: 5N6
NameName: 9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid
Synonyms: (2~{R},4~{S},5~{R},6~{R})-5-acetamido-6-[(1~{R},2~{R})-3-acetyloxy-1,2-bis(oxidanyl)propyl]-2,4-bis(oxidanyl)oxane-2-ca

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Chemical information

Composition
Formula: C13H21NO10 / Number of atoms: 45 / Formula weight: 351.307 / Formal charge: 0
Others

5e65

SIA

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: 5N6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5E65 / Parent comp.: SIA
History
Create componentOct 27, 2015
Initial releaseMar 23, 2016
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 / Brenda / ChEBI / 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

CACTVS 3.385CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)COC(C)=O)C(O)=O
OpenEye OEToolkits 2.0.4CC(=O)NC1C(CC(OC1C(C(COC(=O)C)O)O)(C(=O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)COC(C)=O)C(O)=O
OpenEye OEToolkits 2.0.4CC(=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)O)O

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InChI

InChI 1.03InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/t7-,8+,9+,10+,11+,13+/m0/s1

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InChIKey

InChI 1.03NYWZBRWKDRMPAS-CTAKWSDESA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4(2~{R},4~{S},5~{R},6~{R})-5-acetamido-6-[(1~{R},2~{R})-3-acetyloxy-1,2-bis(oxidanyl)propyl]-2,4-bis(oxidanyl)oxane-2-ca

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IUPAC CARBOHYDRATE SYMBOL

PDB-CARE 1.0a-D-Neup5Ac9Ac

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PDB entries

Showing all 6 items

PDB-8u2a:
Crystal structure of NanI in complex with Neu5,9Ac

PDB-8ule:
The structure of NanH in complex with Neu5,9Ac

PDB-9c20:
The Sialidase NanJ in complex with Neu5,9Ac

PDB-9r6p:
Porcine hemagglutinating encephalomyelitis virus (PHEV) Spike protein in the closed conformation bound to 9-O-Ac-Sia.

PDB-9r6q:
Local refinement of the N-terminal domain (NTD) and receptor binding domain (RBD) from the Porcine hemagglutinating encephalomyelitis virus (PHEV) Spike in the closed conformation bound to 9-O-Ac-Sia

PDB-9r6r:
Local refinement of the N-terminal domain (NTD) from the Porcine hemagglutinating encephalomyelitis virus (PHEV) Spike in the open conformation bound to 9-O-Ac-Sia

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