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- ChemComp-8R9: [[(3R,4R,5S,6R)-3-acetamido-4,5-bis(oxidanyl)-6-(sulfooxymethyl)o... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8R9
NameName: [[(3R,4R,5S,6R)-3-acetamido-4,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate

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Chemical information

Composition
Formula: C15H19N3O10S / Number of atoms: 48 / Formula weight: 433.39 / Formal charge: 0
Others

7wdu

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8R9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WDU
History
Create componentDec 24, 2021
Initial releaseDec 28, 2022
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

CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO[S](O)(=O)=O)OC1=NOC(=O)Nc2ccccc2
OpenEye OEToolkits 2.0.7CC(=O)NC1C(C(C(OC1=NOC(=O)Nc2ccccc2)COS(=O)(=O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@@H]/1[C@@H](O)[C@H](O)[C@@H](CO[S](O)(=O)=O)OC/1=N/OC(=O)Nc2ccccc2
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1=NOC(=O)Nc2ccccc2)COS(=O)(=O)O)O)O

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InChI

InChI 1.03InChI=1S/C15H19N3O10S/c1-8(19)16-11-13(21)12(20)10(7-26-29(23,24)25)27-14(11)18-28-15(22)17-9-5-3-2-4-6-9/h2-6,10-13,20-21H,7H2,1H3,(H,16,19)(H,17,22)(H,23,24,25)/t10-,11-,12-,13-/m1/s1

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InChIKey

InChI 1.03CQRQAZDSYYFJGD-FDYHWXHSSA-N

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PDB entries

Showing all 1 items

PDB-7wdu:
6-sulfo-beta-D-N-acetylglucosaminidase from Bifidobacterium bifidum in complex with PUGNAc-6S

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