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- ChemComp-IPQ: N7-(3,4-difluorobenzyl) guanine -

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Basic information

EntryDatabase: PDB chemical components / ID: IPQ
NameName: N7-(3,4-difluorobenzyl) guanine
Synonyms: 2-azanyl-7-[[3,4-bis(fluoranyl)phenyl]methyl]-9H-purin-7-ium-6-ol

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Chemical information

Composition
Formula: C12H10F2N5O / Number of atoms: 30 / Formula weight: 278.238 / Formal charge: 1
Others

7zeh

GUN

Type: non-polymer / PDB classification: HETAIN / Three letter code: IPQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZEH / Parent comp.: GUN
History
Create componentApr 4, 2022
Modify nameApr 5, 2022
Initial releaseMay 25, 2022
Modify descriptorAug 22, 2022
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

CACTVS 3.385Nc1nc(O)c2c([nH]c[n+]2Cc3ccc(F)c(F)c3)n1
OpenEye OEToolkits 2.0.7c1cc(c(cc1C[n+]2c[nH]c3c2c(nc(n3)N)O)F)F

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SMILES CANONICAL

CACTVS 3.385Nc1nc(O)c2c([nH]c[n+]2Cc3ccc(F)c(F)c3)n1
OpenEye OEToolkits 2.0.7c1cc(c(cc1C[n+]2c[nH]c3c2c(nc(n3)N)O)F)F

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InChI

InChI 1.06InChI=1S/C12H9F2N5O/c13-7-2-1-6(3-8(7)14)4-19-5-16-10-9(19)11(20)18-12(15)17-10/h1-3,5H,4H2,(H3,15,17,18,20)/p+1

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InChIKey

InChI 1.06NBTRICCNNMIXFE-UHFFFAOYSA-O

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PDB entries

Showing all 1 items

PDB-7zeh:
Human cytosolic 5' nucleotidase IIIB in complex with 3,4-diF-Bn7Guanine

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