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- ChemComp-6DZ: 2-(furan-2-yl)-N~5~-[2-(4-methylpiperazin-1-yl)ethyl][1,2,4]triaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6DZ
NameName: 2-(furan-2-yl)-N~5~-[2-(4-methylpiperazin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

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Chemical information

Composition
Formula: C15H21N9O / Number of atoms: 46 / Formula weight: 343.387 / Formal charge: 0
Others

5iu8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6DZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IU8
History
Create componentMar 18, 2016
Initial releaseJun 29, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / 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 12.01n1c(nn3c1nc(NCCN2CCN(C)CC2)nc3N)c4ccco4
CACTVS 3.385CN1CCN(CCNc2nc(N)n3nc(nc3n2)c4occc4)CC1
OpenEye OEToolkits 2.0.4CN1CCN(CC1)CCNc2nc(n3c(n2)nc(n3)c4ccco4)N

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CCNc2nc(N)n3nc(nc3n2)c4occc4)CC1
OpenEye OEToolkits 2.0.4CN1CCN(CC1)CCNc2nc(n3c(n2)nc(n3)c4ccco4)N

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InChI

InChI 1.03InChI=1S/C15H21N9O/c1-22-6-8-23(9-7-22)5-4-17-14-19-13(16)24-15(20-14)18-12(21-24)11-3-2-10-25-11/h2-3,10H,4-9H2,1H3,(H3,16,17,18,19,20,21)

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InChIKey

InChI 1.03NLHRMBTYEDTOKC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(furan-2-yl)-N~5~-[2-(4-methylpiperazin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
OpenEye OEToolkits 2.0.42-(furan-2-yl)-~{N}5-[2-(4-methylpiperazin-1-yl)ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

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PDB entries

Showing all 1 items

PDB-5iu8:
Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 12f at 2.0A resolution

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