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- ChemComp-5RY: 4-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanylmethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5RY
NameName: 4-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanylmethyl]-3-fluoranyl-benzenecarbonitrile

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Chemical information

Composition
Formula: C13H9FN6OS / Number of atoms: 31 / Formula weight: 316.314 / Formal charge: 0
Others

5eto

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5RY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ETO
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(SCc3ccc(cc3F)C#N)nc2C(=O)N1
OpenEye OEToolkits 2.0.4c1cc(c(cc1C#N)F)CSc2[nH]c3c(n2)C(=O)NC(=N3)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2[nH]c(SCc3ccc(cc3F)C#N)nc2C(=O)N1
OpenEye OEToolkits 2.0.4c1cc(c(cc1C#N)F)CSc2[nH]c3c(n2)C(=O)NC(=N3)N

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InChI

InChI 1.03InChI=1S/C13H9FN6OS/c14-8-3-6(4-15)1-2-7(8)5-22-13-17-9-10(19-13)18-12(16)20-11(9)21/h1-3H,5H2,(H4,16,17,18,19,20,21)

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InChIKey

InChI 1.03GEUVDHJEINQZML-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.44-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanylmethyl]-3-fluoranyl-benzenecarbonitrile

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PDB entries

Showing all 2 items

PDB-5eto:
E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.07 angstrom resolution

PDB-5ett:
S. aureus 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.55 angstrom resolution

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