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- ChemComp-WD7: N-{[2-(1,3-dimethyl-2-oxo-6-sulfanylidene-1,2,3,6-tetrahydro-7H-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: WD7
NameName: N-{[2-(1,3-dimethyl-2-oxo-6-sulfanylidene-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl]carbamoyl}methanesulfonamide

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Chemical information

Composition
Formula: C11H16N6O4S2 / Number of atoms: 39 / Formula weight: 360.413 / Formal charge: 0
Others

7kfp

Type: non-polymer / PDB classification: HETAIN / Three letter code: WD7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KFP
History
Create componentOct 15, 2020
Initial releaseMar 10, 2021
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 12.01c12C(N(C)C(=O)N(C)c1ncn2CCNC(NS(C)(=O)=O)=O)=S
CACTVS 3.385CN1C(=O)N(C)c2ncn(CCNC(=O)N[S](C)(=O)=O)c2C1=S
OpenEye OEToolkits 2.0.7CN1c2c(n(cn2)CCNC(=O)NS(=O)(=O)C)C(=S)N(C1=O)C

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)N(C)c2ncn(CCNC(=O)N[S](C)(=O)=O)c2C1=S
OpenEye OEToolkits 2.0.7CN1c2c(n(cn2)CCNC(=O)NS(=O)(=O)C)C(=S)N(C1=O)C

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InChI

InChI 1.03InChI=1S/C11H16N6O4S2/c1-15-8-7(9(22)16(2)11(15)19)17(6-13-8)5-4-12-10(18)14-23(3,20)21/h6H,4-5H2,1-3H3,(H2,12,14,18)

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InChIKey

InChI 1.03CEDCEGLXBVDTJP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[2-(1,3-dimethyl-2-oxo-6-sulfanylidene-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl]carbamoyl}methanesulfonamide
OpenEye OEToolkits 2.0.71-[2-(1,3-dimethyl-2-oxidanylidene-6-sulfanylidene-purin-7-yl)ethyl]-3-methylsulfonyl-urea

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PDB entries

Showing all 1 items

PDB-7kfp:
Structure of human PARG complexed with PARG-119

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