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- ChemComp-WDA: 5-({4-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)m... -

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Basic information

EntryDatabase: PDB chemical components / ID: WDA
NameName: 5-({4-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)methyl]phenyl}methyl)pyrimidine-2,4,6(1H,3H,5H)-trione

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Chemical information

Composition
Formula: C19H18N6O5 / Number of atoms: 48 / Formula weight: 410.383 / Formal charge: 0
Others

7kg0

Type: non-polymer / PDB classification: HETAIN / Three letter code: WDA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KG0
History
Create componentOct 16, 2020
Initial releaseMar 10, 2021
External linksUniChem / ChemSpider / PubChem / 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(n2cnc1N(C(=O)N(C(c12)=O)C)C)c3ccc(cc3)CC4C(NC(=O)NC4=O)=O
CACTVS 3.385CN1C(=O)N(C)c2ncn(Cc3ccc(CC4C(=O)NC(=O)NC4=O)cc3)c2C1=O
OpenEye OEToolkits 2.0.7CN1c2c(n(cn2)Cc3ccc(cc3)CC4C(=O)NC(=O)NC4=O)C(=O)N(C1=O)C

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)N(C)c2ncn(Cc3ccc(CC4C(=O)NC(=O)NC4=O)cc3)c2C1=O
OpenEye OEToolkits 2.0.7CN1c2c(n(cn2)Cc3ccc(cc3)CC4C(=O)NC(=O)NC4=O)C(=O)N(C1=O)C

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InChI

InChI 1.03InChI=1S/C19H18N6O5/c1-23-14-13(17(28)24(2)19(23)30)25(9-20-14)8-11-5-3-10(4-6-11)7-12-15(26)21-18(29)22-16(12)27/h3-6,9,12H,7-8H2,1-2H3,(H2,21,22,26,27,29)

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InChIKey

InChI 1.03LTIPFOPSFABABS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-({4-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)methyl]phenyl}methyl)pyrimidine-2,4,6(1H,3H,5H)-trione
OpenEye OEToolkits 2.0.75-[[4-[[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4,6-trione

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PDB entries

Showing all 1 items

PDB-7kg0:
Structure of human PARG complexed with PARG-131

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