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- ChemComp-1EN: 3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluorophenoxy)[1,2,4]triaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1EN
NameName: 3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridine

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Chemical information

Composition
Formula: C21H15ClFN3O / Number of atoms: 42 / Formula weight: 379.815 / Formal charge: 0
Others

4ijv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1EN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IJV
History
Create componentJan 7, 2013
Modify atom idApr 1, 2013
Initial releaseJun 11, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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)C5(c4nnc3c(Oc2ccccc2F)cccn34)CC5
CACTVS 3.370Fc1ccccc1Oc2cccn3c2nnc3C4(CC4)c5ccc(Cl)cc5
OpenEye OEToolkits 1.7.6c1ccc(c(c1)Oc2cccn3c2nnc3C4(CC4)c5ccc(cc5)Cl)F

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SMILES CANONICAL

CACTVS 3.370Fc1ccccc1Oc2cccn3c2nnc3C4(CC4)c5ccc(Cl)cc5
OpenEye OEToolkits 1.7.6c1ccc(c(c1)Oc2cccn3c2nnc3C4(CC4)c5ccc(cc5)Cl)F

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InChI

InChI 1.03InChI=1S/C21H15ClFN3O/c22-15-9-7-14(8-10-15)21(11-12-21)20-25-24-19-18(6-3-13-26(19)20)27-17-5-2-1-4-16(17)23/h1-10,13H,11-12H2

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InChIKey

InChI 1.03OUNKWLWWQCCPIP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridine
OpenEye OEToolkits 1.7.63-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluoranylphenoxy)-[1,2,4]triazolo[4,3-a]pyridine

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PDB entries

Showing all 1 items

PDB-4ijv:
Crystal structure of 11b-HSD1 double mutant (L262R, F278E) in complex with 3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridine

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