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- ChemComp-WXS: 4-methyl-5-{[(9H-purin-6-yl)sulfanyl]methyl}-2H-1,3-dioxol-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: WXS
NameName: 4-methyl-5-{[(9H-purin-6-yl)sulfanyl]methyl}-2H-1,3-dioxol-2-one

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Chemical information

Composition
Formula: C10H8N4O3S / Number of atoms: 26 / Formula weight: 264.261 / Formal charge: 0
Others

5s6q
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: WXS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5S6Q
History
Create componentNov 17, 2020
Initial releaseJul 13, 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

ACDLabs 12.01c2(c1c(ncn1)ncn2)SCC3=C(C)OC(=O)O3
CACTVS 3.385CC1=C(CSc2ncnc3[nH]cnc23)OC(=O)O1
OpenEye OEToolkits 2.0.7CC1=C(OC(=O)O1)CSc2c3c([nH]cn3)ncn2

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SMILES CANONICAL

CACTVS 3.385CC1=C(CSc2ncnc3[nH]cnc23)OC(=O)O1
OpenEye OEToolkits 2.0.7CC1=C(OC(=O)O1)CSc2c3c([nH]cn3)ncn2

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InChI

InChI 1.03InChI=1S/C10H8N4O3S/c1-5-6(17-10(15)16-5)2-18-9-7-8(12-3-11-7)13-4-14-9/h3-4H,2H2,1H3,(H,11,12,13,14)

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InChIKey

InChI 1.03IKONPSAKEQUJQO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-methyl-5-{[(9H-purin-6-yl)sulfanyl]methyl}-2H-1,3-dioxol-2-one
OpenEye OEToolkits 2.0.74-methyl-5-(9~{H}-purin-6-ylsulfanylmethyl)-1,3-dioxol-2-one

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PDB entries

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PDB-5soy:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000222377450

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