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- ChemComp-9XT: 3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9XT
NameName: 3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

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Chemical information

Composition
Formula: C16H15N7O / Number of atoms: 39 / Formula weight: 321.337 / Formal charge: 0
Others

5olh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9XT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OLH
History
Create componentJul 28, 2017
Initial releaseJan 17, 2018
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 3.385Cc1cc(Cn2nnc3c2nc(N)nc3c4occc4)ccc1N
OpenEye OEToolkits 2.0.6Cc1cc(ccc1N)Cn2c3c(c(nc(n3)N)c4ccco4)nn2

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SMILES CANONICAL

CACTVS 3.385Cc1cc(Cn2nnc3c2nc(N)nc3c4occc4)ccc1N
OpenEye OEToolkits 2.0.6Cc1cc(ccc1N)Cn2c3c(c(nc(n3)N)c4ccco4)nn2

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InChI

InChI 1.03InChI=1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)

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InChIKey

InChI 1.03HQSBCDPYXDGTCL-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

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PDB entries

Showing all 1 items

PDB-5olh:
Structure of the A2A-StaR2-bRIL562-Vipadenant complex at 2.6A obtained from in meso soaking experiments.

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