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- ChemComp-FTZ: N-(2-chloro-6-fluorobenzyl)-5-(furan-2-yl)-2H-1,2,4-triazol-3-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: FTZ
NameName: N-(2-chloro-6-fluorobenzyl)-5-(furan-2-yl)-2H-1,2,4-triazol-3-amine

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Chemical information

Composition
Formula: C13H10ClFN4O / Number of atoms: 30 / Formula weight: 292.696 / Formal charge: 0
Others

4mr2
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FTZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MR2
History
Create componentSep 30, 2013
Initial releaseJan 17, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01Fc1cccc(Cl)c1CNc2nc(nn2)c3occc3
CACTVS 3.385Fc1cccc(Cl)c1CNc2[nH]nc(n2)c3occc3
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)Cl)CNc2[nH]nc(n2)c3ccco3)F

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SMILES CANONICAL

CACTVS 3.385Fc1cccc(Cl)c1CNc2[nH]nc(n2)c3occc3
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)Cl)CNc2[nH]nc(n2)c3ccco3)F

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InChI

InChI 1.03InChI=1S/C13H10ClFN4O/c14-9-3-1-4-10(15)8(9)7-16-13-17-12(18-19-13)11-5-2-6-20-11/h1-6H,7H2,(H2,16,17,18,19)

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InChIKey

InChI 1.03AHOHWELPUXLPOF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2-chloro-6-fluorobenzyl)-3-(furan-2-yl)-1H-1,2,4-triazol-5-amine
OpenEye OEToolkits 1.7.6N-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3-(furan-2-yl)-1H-1,2,4-triazol-5-amine

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PDB entries

Showing all 1 items

PDB-5xyx:
The structure of p38 alpha in complex with a triazol inhibitor

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