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- ChemComp-5RU: 2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 5RU
NameName: 2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one

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Chemical information

Composition
Formula: C12H10FN5OS / Number of atoms: 30 / Formula weight: 291.304 / Formal charge: 0
Others

5etk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5RU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ETK
History
Create componentNov 18, 2015
Initial releaseMay 4, 2016
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 3.385NC1=Nc2[nH]c(SCc3ccccc3F)nc2C(=O)N1
OpenEye OEToolkits 2.0.4c1ccc(c(c1)CSc2[nH]c3c(n2)C(=O)NC(=N3)N)F

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2[nH]c(SCc3ccccc3F)nc2C(=O)N1
OpenEye OEToolkits 2.0.4c1ccc(c(c1)CSc2[nH]c3c(n2)C(=O)NC(=N3)N)F

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InChI

InChI 1.03InChI=1S/C12H10FN5OS/c13-7-4-2-1-3-6(7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)

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InChIKey

InChI 1.03DBXBVKPIQPXRBY-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.42-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one

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PDB entries

Showing all 2 items

PDB-5etk:
E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.09 angstrom resolution

PDB-5u12:
E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one

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