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- ChemComp-M1D: 4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)butano... -

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Basic information

EntryDatabase: PDB chemical components / ID: M1D
NameName: 4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)butanoic acid

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Chemical information

Composition
Formula: C11H14N4O4 / Number of atoms: 33 / Formula weight: 266.253 / Formal charge: 0
Others

6oa0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M1D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OA0
History
Create componentMar 18, 2019
Initial releaseDec 25, 2019
External linksUniChem / ChemSpider / CompTox / Nikkaji / PubChem / SureChEMBL / 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 12.01O=C1N(C(=O)c2c(N1C)ncn2CCCC(O)=O)C
CACTVS 3.385CN1C(=O)N(C)c2ncn(CCCC(O)=O)c2C1=O
OpenEye OEToolkits 2.0.7CN1c2c(n(cn2)CCCC(=O)O)C(=O)N(C1=O)C

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)N(C)c2ncn(CCCC(O)=O)c2C1=O
OpenEye OEToolkits 2.0.7CN1c2c(n(cn2)CCCC(=O)O)C(=O)N(C1=O)C

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InChI

InChI 1.03InChI=1S/C11H14N4O4/c1-13-9-8(10(18)14(2)11(13)19)15(6-12-9)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)

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InChIKey

InChI 1.03KCQMWMWEALWVLJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)butanoic acid
OpenEye OEToolkits 2.0.74-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]butanoic acid

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PDB entries

Showing all 1 items

PDB-6oa0:
Structure of human PARG complexed with JA2-9

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