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- ChemComp-ZG9: [(2S)-1,4-dioxan-2-yl]methyl 2-acetamido-2-deoxy-6-O-methyl-beta-... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZG9
NameName: [(2S)-1,4-dioxan-2-yl]methyl 2-acetamido-2-deoxy-6-O-methyl-beta-D-glucopyranoside

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Chemical information

Composition
Formula: C14H25NO8 / Number of atoms: 48 / Formula weight: 335.35 / Formal charge: 0
Others

8gfb

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZG9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8GFB
History
Create componentMar 9, 2023
Initial releaseMay 24, 2023
External linksUniChem / ChemSpider / 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 12.01CC(=O)NC1C(O)C(O)C(COC)OC1OCC1COCCO1
CACTVS 3.385COC[CH]1O[CH](OC[CH]2COCCO2)[CH](NC(C)=O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7CC(=O)NC1C(C(C(OC1OCC2COCCO2)COC)O)O

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SMILES CANONICAL

CACTVS 3.385COC[C@H]1O[C@@H](OC[C@@H]2COCCO2)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2COCCO2)COC)O)O

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InChI

InChI 1.06InChI=1S/C14H25NO8/c1-8(16)15-11-13(18)12(17)10(7-19-2)23-14(11)22-6-9-5-20-3-4-21-9/h9-14,17-18H,3-7H2,1-2H3,(H,15,16)/t9-,10+,11+,12+,13+,14+/m0/s1

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InChIKey

InChI 1.06OSYFGNJAUIHPSL-YHBOFVJASA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2S)-1,4-dioxan-2-yl]methyl 2-acetamido-2-deoxy-6-O-methyl-beta-D-glucopyranoside
OpenEye OEToolkits 2.0.7~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-2-[[(2~{S})-1,4-dioxan-2-yl]methoxy]-6-(methoxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-8gfb:
Crystal structure of soluble lytic transglycosylase Cj0843 of Campylobacter jejuni in complex with Fv16b inhibitor

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