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- ChemComp-QFX: (4S)-6-[([1,1'-biphenyl]-2-yl)oxy]-3-chloro[1,2,4]triazolo[4,3-b]... -

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Basic information

EntryDatabase: PDB chemical components / ID: QFX
NameName: (4S)-6-[([1,1'-biphenyl]-2-yl)oxy]-3-chloro[1,2,4]triazolo[4,3-b]pyridazine

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Chemical information

Composition
Formula: C17H11ClN4O / Number of atoms: 34 / Formula weight: 322.748 / Formal charge: 0
Others

8d8i

Type: non-polymer / PDB classification: HETAIN / Three letter code: QFX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8D8I
History
Create componentJun 9, 2022
Initial releaseDec 14, 2022
External linksUniChem / ChemSpider / 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 12.01Clc1nnc2ccc(nn12)Oc1ccccc1c1ccccc1
CACTVS 3.385Clc1nnc2ccc(Oc3ccccc3c4ccccc4)nn12
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccccc2Oc3ccc4nnc(n4n3)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1nnc2ccc(Oc3ccccc3c4ccccc4)nn12
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccccc2Oc3ccc4nnc(n4n3)Cl

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InChI

InChI 1.03InChI=1S/C17H11ClN4O/c18-17-20-19-15-10-11-16(21-22(15)17)23-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-11H

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InChIKey

InChI 1.03XWHTYUYQMHCFMT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-6-[([1,1'-biphenyl]-2-yl)oxy]-3-chloro[1,2,4]triazolo[4,3-b]pyridazine
OpenEye OEToolkits 2.0.73-chloranyl-6-(2-phenylphenoxy)-[1,2,4]triazolo[4,3-b]pyridazine

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PDB entries

Showing all 1 items

PDB-8d8i:
Crystal structure of Reverb alpha in complex with synthetic agonist

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