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- ChemComp-ZMA: 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZMA
NameName: 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol

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Chemical information

Composition
Formula: C16H15N7O2 / Number of atoms: 40 / Formula weight: 337.336 / Formal charge: 0
Others

3eml

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZMA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EML
History
Create componentSep 25, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04n1n3c(nc(nc3nc1c2occc2)NCCc4ccc(O)cc4)N
CACTVS 3.341Nc1nc(NCCc2ccc(O)cc2)nc3nc(nn13)c4occc4
OpenEye OEToolkits 1.5.0c1cc(oc1)c2nc3nc(nc(n3n2)N)NCCc4ccc(cc4)O

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SMILES CANONICAL

CACTVS 3.341Nc1nc(NCCc2ccc(O)cc2)nc3nc(nn13)c4occc4
OpenEye OEToolkits 1.5.0c1cc(oc1)c2nc3nc(nc(n3n2)N)NCCc4ccc(cc4)O

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InChI

InChI 1.03InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)

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InChIKey

InChI 1.03PWTBZOIUWZOPFT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol
OpenEye OEToolkits 1.5.04-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-e][1,3,5]triazin-5-yl]amino]ethyl]phenol

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