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- ChemComp-XYJ: 3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfa... -

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Basic information

EntryDatabase: PDB chemical components / ID: XYJ
NameName: 3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]-N-{[2-(morpholin-4-yl)ethyl]sulfonyl}propanamide

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Chemical information

Composition
Formula: C16H24N6O6S2 / Number of atoms: 54 / Formula weight: 460.528 / Formal charge: 0
Others

7lg7

Type: non-polymer / PDB classification: HETAIN / Three letter code: XYJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LG7
History
Create componentJan 20, 2021
Initial releaseFeb 17, 2021
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01C(NS(CCN1CCOCC1)(=O)=O)(CCSc3nc2c(C(N(C(N2C)=O)C)=O)n3)=O
CACTVS 3.385CN1C(=O)N(C)c2[nH]c(SCCC(=O)N[S](=O)(=O)CCN3CCOCC3)nc2C1=O
OpenEye OEToolkits 2.0.7CN1c2c(nc([nH]2)SCCC(=O)NS(=O)(=O)CCN3CCOCC3)C(=O)N(C1=O)C

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)N(C)c2[nH]c(SCCC(=O)N[S](=O)(=O)CCN3CCOCC3)nc2C1=O
OpenEye OEToolkits 2.0.7CN1c2c(nc([nH]2)SCCC(=O)NS(=O)(=O)CCN3CCOCC3)C(=O)N(C1=O)C

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InChI

InChI 1.03InChI=1S/C16H24N6O6S2/c1-20-13-12(14(24)21(2)16(20)25)17-15(18-13)29-9-3-11(23)19-30(26,27)10-6-22-4-7-28-8-5-22/h3-10H2,1-2H3,(H,17,18)(H,19,23)

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InChIKey

InChI 1.03JUFGUKJIZDHLKW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]-N-{[2-(morpholin-4-yl)ethyl]sulfonyl}propanamide
OpenEye OEToolkits 2.0.73-[[1,3-dimethyl-2,6-bis(oxidanylidene)-9~{H}-purin-8-yl]sulfanyl]-~{N}-(2-morpholin-4-ylethylsulfonyl)propanamide

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PDB entries

Showing all 1 items

PDB-7lg7:
Crystal structure of CoV-2 Nsp3 Macrodomain complex with PARG345

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