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- ChemComp-WDG: 1-{2-[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)su... -

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Basic information

EntryDatabase: PDB chemical components / ID: WDG
NameName: 1-{2-[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]ethyl}piperidine-4-carboxylic acid

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Chemical information

Composition
Formula: C15H21N5O4S / Number of atoms: 46 / Formula weight: 367.423 / Formal charge: 0
Others

7kg6

Type: non-polymer / PDB classification: HETAIN / Three letter code: WDG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KG6
History
Create componentOct 16, 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 12.01C(CN1CCC(C(O)=O)CC1)Sc3nc2c(C(N(C)C(N2C)=O)=O)n3
CACTVS 3.385CN1C(=O)N(C)c2nc([nH]c2C1=O)SCCN3CCC(CC3)C(O)=O
OpenEye OEToolkits 2.0.7CN1c2c([nH]c(n2)SCCN3CCC(CC3)C(=O)O)C(=O)N(C1=O)C

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)N(C)c2nc([nH]c2C1=O)SCCN3CCC(CC3)C(O)=O
OpenEye OEToolkits 2.0.7CN1c2c([nH]c(n2)SCCN3CCC(CC3)C(=O)O)C(=O)N(C1=O)C

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InChI

InChI 1.03InChI=1S/C15H21N5O4S/c1-18-11-10(12(21)19(2)15(18)24)16-14(17-11)25-8-7-20-5-3-9(4-6-20)13(22)23/h9H,3-8H2,1-2H3,(H,16,17)(H,22,23)

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InChIKey

InChI 1.03SRBZGKUKUDZIDS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{2-[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]ethyl}piperidine-4-carboxylic acid
OpenEye OEToolkits 2.0.71-[2-[[1,3-dimethyl-2,6-bis(oxidanylidene)-7~{H}-purin-8-yl]sulfanyl]ethyl]piperidine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7kg6:
Structure of human PARG complexed with PARG-322

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