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- ChemComp-5RW: 2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 5RW
NameName: 2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one

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Chemical information

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

5etm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5RW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ETM
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=Nc2nc([nH]c2C(=O)N1)SCc3ccc(F)cc3
OpenEye OEToolkits 2.0.4c1cc(ccc1CSc2[nH]c3c(n2)N=C(NC3=O)N)F

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2nc([nH]c2C(=O)N1)SCc3ccc(F)cc3
OpenEye OEToolkits 2.0.4c1cc(ccc1CSc2[nH]c3c(n2)N=C(NC3=O)N)F

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InChI

InChI 1.03InChI=1S/C12H10FN5OS/c13-7-3-1-6(2-4-7)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 1.03IPIQHVUANDTQPN-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.42-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one

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PDB entries

Showing all 3 items

PDB-5etm:
E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.46 angstrom resolution

PDB-5etr:
S. aureus 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.32 angstrom resolution

PDB-7ala:
human GCH-GFRP inhibitory complex

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