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- ChemComp-7SB: N-(4-chlorobenzyl)-5-(furan-2-yl)-1H-1,2,4-triazol-3-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 7SB
NameName: N-(4-chlorobenzyl)-5-(furan-2-yl)-1H-1,2,4-triazol-3-amine

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Chemical information

Composition
Formula: C13H11ClN4O / Number of atoms: 30 / Formula weight: 274.706 / Formal charge: 0
Others

4cl6

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7SB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CL6
History
Create componentJan 13, 2014
Initial releaseJan 21, 2015
External linksUniChem / ChemSpider / 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 12.01Clc1ccc(cc1)CNc2nnc(n2)c3occc3
CACTVS 3.385Clc1ccc(CNc2n[nH]c(n2)c3occc3)cc1
OpenEye OEToolkits 1.7.6c1cc(oc1)c2[nH]nc(n2)NCc3ccc(cc3)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(CNc2n[nH]c(n2)c3occc3)cc1
OpenEye OEToolkits 1.7.6c1cc(oc1)c2[nH]nc(n2)NCc3ccc(cc3)Cl

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InChI

InChI 1.03InChI=1S/C13H11ClN4O/c14-10-5-3-9(4-6-10)8-15-13-16-12(17-18-13)11-2-1-7-19-11/h1-7H,8H2,(H2,15,16,17,18)

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InChIKey

InChI 1.03IRHUOSKJHRHZKH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-chlorobenzyl)-5-(furan-2-yl)-1H-1,2,4-triazol-3-amine
OpenEye OEToolkits 1.7.6N-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-1H-1,2,4-triazol-3-amine

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PDB entries

Showing all 1 items

PDB-4cl6:
Crystal Structure of 3-hydroxydecanoyl-Acyl Carrier Protein Dehydratase (FabA) from Pseudomonas aeruginosa in complex with N-(4- Chlorobenzyl)-3-(2-furyl)-1H-1,2,4-triazol-5-amine

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