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- ChemComp-S4Q: 2-(cyclopentyloxy)-9-(2,6-difluorobenzyl)-N-methyl-9H-purin-6-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: S4Q
NameName: 2-(cyclopentyloxy)-9-(2,6-difluorobenzyl)-N-methyl-9H-purin-6-amine
Synonyms: 9-[[2,6-bis(fluoranyl)phenyl]methyl]-2-cyclopentyloxy-~{N}-methyl-purin-6-amine

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Chemical information

Composition
Formula: C18H19F2N5O / Number of atoms: 45 / Formula weight: 359.373 / Formal charge: 0
Others

7aw0

Type: non-polymer / PDB classification: HETAIN / Three letter code: S4Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AW0
History
Create componentNov 6, 2020
Initial releaseMar 3, 2021
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 3.385CNc1nc(OC2CCCC2)nc3n(Cc4c(F)cccc4F)cnc13
OpenEye OEToolkits 2.0.7CNc1c2c(nc(n1)OC3CCCC3)n(cn2)Cc4c(cccc4F)F

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SMILES CANONICAL

CACTVS 3.385CNc1nc(OC2CCCC2)nc3n(Cc4c(F)cccc4F)cnc13
OpenEye OEToolkits 2.0.7CNc1c2c(nc(n1)OC3CCCC3)n(cn2)Cc4c(cccc4F)F

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InChI

InChI 1.03InChI=1S/C18H19F2N5O/c1-21-16-15-17(24-18(23-16)26-11-5-2-3-6-11)25(10-22-15)9-12-13(19)7-4-8-14(12)20/h4,7-8,10-11H,2-3,5-6,9H2,1H3,(H,21,23,24)

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InChIKey

InChI 1.03AWZRHMXFDZUHLF-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7aw0:
MerTK kinase domain in complex with purine inhibitor

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