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- ChemComp-KIE: N-ethyl-6-[(4-fluorophenyl)sulfanyl]-N-methyl-7H-purin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: KIE
NameName: N-ethyl-6-[(4-fluorophenyl)sulfanyl]-N-methyl-7H-purin-2-amine

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Chemical information

Composition
Formula: C14H14FN5S / Number of atoms: 35 / Formula weight: 303.358 / Formal charge: 0
Others

5skq

Type: non-polymer / PDB classification: HETAIN / Three letter code: KIE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SKQ
History
Create componentFeb 3, 2022
Initial releaseOct 12, 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

ACDLabs 12.01Fc1ccc(cc1)Sc1nc(nc2nc[NH]c12)N(C)CC
CACTVS 3.385CCN(C)c1nc(Sc2ccc(F)cc2)c3[nH]cnc3n1
OpenEye OEToolkits 2.0.7CCN(C)c1nc2c(c(n1)Sc3ccc(cc3)F)[nH]cn2

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SMILES CANONICAL

CACTVS 3.385CCN(C)c1nc(Sc2ccc(F)cc2)c3[nH]cnc3n1
OpenEye OEToolkits 2.0.7CCN(C)c1nc2c(c(n1)Sc3ccc(cc3)F)[nH]cn2

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InChI

InChI 1.03InChI=1S/C14H14FN5S/c1-3-20(2)14-18-12-11(16-8-17-12)13(19-14)21-10-6-4-9(15)5-7-10/h4-8H,3H2,1-2H3,(H,16,17,18,19)

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InChIKey

InChI 1.03YHHMOYJBLDDZLY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-ethyl-6-[(4-fluorophenyl)sulfanyl]-N-methyl-7H-purin-2-amine
OpenEye OEToolkits 2.0.7~{N}-ethyl-6-(4-fluorophenyl)sulfanyl-~{N}-methyl-7~{H}-purin-2-amine

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PDB entries

Showing all 1 items

PDB-5skq:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1c(nc3c(c1Sc2ccc(F)cc2)nc[nH]3)N(CC)C, micromolar IC50=0.341

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