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- ChemComp-HJG: 2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin... -

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Basic information

EntryDatabase: PDB chemical components / ID: HJG
NameName: 2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol

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Chemical information

Composition
Formula: C18H18ClN3O / Number of atoms: 41 / Formula weight: 327.808 / Formal charge: 0
Others

5qii

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HJG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QII
History
Create componentJul 5, 2018
Initial releaseDec 19, 2018
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 12.01c4cc(C3(c2n1cccc(C(C)(C)O)c1nn2)CC3)ccc4Cl
CACTVS 3.385CC(C)(O)c1cccn2c1nnc2C3(CC3)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.6CC(C)(c1cccn2c1nnc2C3(CC3)c4ccc(cc4)Cl)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(O)c1cccn2c1nnc2C3(CC3)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.6CC(C)(c1cccn2c1nnc2C3(CC3)c4ccc(cc4)Cl)O

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InChI

InChI 1.03InChI=1S/C18H18ClN3O/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12/h3-8,11,23H,9-10H2,1-2H3

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InChIKey

InChI 1.03PTIFVLOBVCIMKL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol
OpenEye OEToolkits 2.0.62-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol

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PDB entries

Showing all 2 items

PDB-5qii:
CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-(3-(1-(4-CHLOROPHENYL)CYCLOPROPYL) -[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-8-YL)PROPAN-2-OL

PDB-5qij:
CRYSTAL STRUCTURE OF MURINE 11B- HYDROXYSTEROIDDEHYDROGENASE COMPLEXED WITH 2-(3-(1-(4- CHLOROPHENYL)CYCLOPROPYL)-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-8- YL)PROPAN-2-OL

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