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- ChemComp-M0S: 1,3-dimethyl-8-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-6-sulfanylide... -

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Basic information

EntryDatabase: PDB chemical components / ID: M0S
NameName: 1,3-dimethyl-8-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,9-tetrahydro-2H-purin-2-one

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Chemical information

Composition
Formula: C13H19N5OS2 / Number of atoms: 40 / Formula weight: 325.453 / Formal charge: 0
Others

6o9x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M0S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6O9X
History
Create componentMar 18, 2019
Initial releaseDec 25, 2019
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / CompTox / Nikkaji / 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

ACDLabs 12.01c12C(N(C(=O)N(C)c1nc(n2)SCCN3CCCC3)C)=S
CACTVS 3.385CN1C(=O)N(C)c2[nH]c(SCCN3CCCC3)nc2C1=S
OpenEye OEToolkits 2.0.7CN1c2c(nc([nH]2)SCCN3CCCC3)C(=S)N(C1=O)C

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)N(C)c2[nH]c(SCCN3CCCC3)nc2C1=S
OpenEye OEToolkits 2.0.7CN1c2c(nc([nH]2)SCCN3CCCC3)C(=S)N(C1=O)C

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InChI

InChI 1.03InChI=1S/C13H19N5OS2/c1-16-10-9(11(20)17(2)13(16)19)14-12(15-10)21-8-7-18-5-3-4-6-18/h3-8H2,1-2H3,(H,14,15)

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InChIKey

InChI 1.03KLAIFKHPSDRWRR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011,3-dimethyl-8-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,9-tetrahydro-2H-purin-2-one
OpenEye OEToolkits 2.0.71,3-dimethyl-8-(2-pyrrolidin-1-ylethylsulfanyl)-6-sulfanylidene-9~{H}-purin-2-one

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PDB entries

Showing all 1 items

PDB-6o9x:
Structure of human PARG complexed with JA2-4

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