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- ChemComp-GJR: 9-[[4-[2,2-bis(fluoranyl)ethoxy]pyridin-2-yl]methyl]-2-chloranyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: GJR
NameName: 9-[[4-[2,2-bis(fluoranyl)ethoxy]pyridin-2-yl]methyl]-2-chloranyl-purin-6-amine

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Chemical information

Composition
Formula: C13H11ClF2N6O / Number of atoms: 34 / Formula weight: 340.716 / Formal charge: 0
Others

7cwf

Type: non-polymer / PDB classification: HETAIN / Three letter code: GJR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CWF
History
Create componentSep 1, 2020
Initial releaseSep 1, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 3.385Nc1nc(Cl)nc2n(Cc3cc(OCC(F)F)ccn3)cnc12
OpenEye OEToolkits 2.0.7c1cnc(cc1OCC(F)F)Cn2cnc3c2nc(nc3N)Cl

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SMILES CANONICAL

CACTVS 3.385Nc1nc(Cl)nc2n(Cc3cc(OCC(F)F)ccn3)cnc12
OpenEye OEToolkits 2.0.7c1cnc(cc1OCC(F)F)Cn2cnc3c2nc(nc3N)Cl

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InChI

InChI 1.03InChI=1S/C13H11ClF2N6O/c14-13-20-11(17)10-12(21-13)22(6-19-10)4-7-3-8(1-2-18-7)23-5-9(15)16/h1-3,6,9H,4-5H2,(H2,17,20,21)

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InChIKey

InChI 1.03SYPCZSDQCBMLSV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7cwf:
Crystal structure of PDE8A catalytic domain in complex with 2c

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