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- ChemComp-W4Z: N-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl]e... -

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Basic information

EntryDatabase: PDB chemical components / ID: W4Z
NameName: N-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl]ethanamide

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Chemical information

Composition
Formula: C8H15NO6 / Number of atoms: 30 / Formula weight: 221.208 / Formal charge: 0
Others

8jac

Type: non-polymer / PDB classification: HETAIN / Three letter code: W4Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8JAC
History
Create componentSep 20, 2023
Modify leaving atom flagSep 21, 2023
Initial releaseSep 27, 2023
External linksUniChem / ChemSpider / 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

CACTVS 3.385CC(=O)NC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7CC(=O)NCC1C(C(C(C(O1)O)O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.06InChI=1S/C8H15NO6/c1-3(10)9-2-4-5(11)6(12)7(13)8(14)15-4/h4-8,11-14H,2H2,1H3,(H,9,10)/t4-,5-,6+,7-,8+/m1/s1

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InChIKey

InChI 1.06ZZYSBICZTKUVNL-CBQIKETKSA-N

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PDB entries

Showing all 1 items

PDB-8jac:
Crystal structure of Mycobacterium tuberculosis LpqY in complex with trehalose analogue YB-16

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