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- ChemComp-1EO: (1s,4s)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1EO
NameName: (1s,4s)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol

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Chemical information

Composition
Formula: C19H18FN3O2 / Number of atoms: 43 / Formula weight: 339.364 / Formal charge: 0
Others

4iju

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1EO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IJU
History
Create componentJan 7, 2013
Initial releaseJun 11, 2014
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 12.01Fc5ccccc5Oc4cccn1c4nnc1C23CCC(O)(CC2)C3
CACTVS 3.370OC12CCC(CC1)(C2)c3nnc4n3cccc4Oc5ccccc5F
OpenEye OEToolkits 1.7.6c1ccc(c(c1)Oc2cccn3c2nnc3C45CCC(C4)(CC5)O)F

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SMILES CANONICAL

CACTVS 3.370OC12CCC(CC1)(C2)c3nnc4n3cccc4Oc5ccccc5F
OpenEye OEToolkits 1.7.6c1ccc(c(c1)Oc2cccn3c2nnc3C45CCC(C4)(CC5)O)F

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InChI

InChI 1.03InChI=1S/C19H18FN3O2/c20-13-4-1-2-5-14(13)25-15-6-3-11-23-16(15)21-22-17(23)18-7-9-19(24,12-18)10-8-18/h1-6,11,24H,7-10,12H2/t18-,19+

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InChIKey

InChI 1.03WEOITARZWXYXSX-KDURUIRLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1s,4s)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol
OpenEye OEToolkits 1.7.61-[8-(2-fluoranylphenoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-4-ol

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PDB entries

Showing all 1 items

PDB-4iju:
Crystal structure of 11b-HSD1 double mutant (L262R, F278E) in complex with (1S,4S)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol

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