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- ChemComp-JLX: N-[2-(1H-indol-3-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,... -

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Basic information

EntryDatabase: PDB chemical components / ID: JLX
NameName: N-[2-(1H-indol-3-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

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Chemical information

Composition
Formula: C16H13F3N6 / Number of atoms: 38 / Formula weight: 346.31 / Formal charge: 0
Others

7yq9

Type: non-polymer / PDB classification: HETAIN / Three letter code: JLX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7YQ9
History
Create componentAug 22, 2022
Initial releaseJan 18, 2023
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385FC(F)(F)c1nnc2ccc(NCCc3c[nH]c4ccccc34)nn12
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CCNc3ccc4nnc(n4n3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1nnc2ccc(NCCc3c[nH]c4ccccc34)nn12
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CCNc3ccc4nnc(n4n3)C(F)(F)F

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InChI

InChI 1.06InChI=1S/C16H13F3N6/c17-16(18,19)15-23-22-14-6-5-13(24-25(14)15)20-8-7-10-9-21-12-4-2-1-3-11(10)12/h1-6,9,21H,7-8H2,(H,20,24)

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InChIKey

InChI 1.06FZKFDCYCUKXFBX-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7yq9:
Crystal structure of BRD4 bromodomain 1 (BD1) in complex with N-[2-(1H-indol-3-yl)ethyl]-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-amine

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