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- ChemComp-7PD: 2-aminopteridine-4,7(3H,8H)-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: 7PD
NameName: 2-aminopteridine-4,7(3H,8H)-dione / Synonyms: isoxanthopterin

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Chemical information

Composition
Formula: C6H5N5O2 / Number of atoms: 18 / Formula weight: 179.136 / Formal charge: 0
Others

5u0x
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7PD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U0X
History
Create componentNov 28, 2016
Initial releaseDec 16, 2020
Modify synonymsMar 1, 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 12.01C2=NC=1C(=O)NC(=NC=1NC2=O)N
CACTVS 3.385NC1=NC2=C(N=CC(=O)N2)C(=O)N1
OpenEye OEToolkits 2.0.6C1=NC2=C(NC1=O)N=C(NC2=O)N

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SMILES CANONICAL

CACTVS 3.385NC1=NC2=C(N=CC(=O)N2)C(=O)N1
OpenEye OEToolkits 2.0.6C1=NC2=C(NC1=O)N=C(NC2=O)N

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InChI

InChI 1.03InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)

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InChIKey

InChI 1.03GLKCOBIIZKYKFN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-aminopteridine-4,7(3H,8H)-dione
OpenEye OEToolkits 2.0.62-azanyl-3,8-dihydropteridine-4,7-dione

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PDB entries

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PDB-5rvb:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000014419577

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