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- ChemComp-KXH: ethyl 1-(4-azanylbutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate -

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Basic information

EntryDatabase: PDB chemical components / ID: KXH
NameName: ethyl 1-(4-azanylbutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate

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Chemical information

Composition
Formula: C16H19Cl2N3O2 / Number of atoms: 42 / Formula weight: 356.247 / Formal charge: 0
Others

6s6j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KXH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S6J
History
Create componentJul 3, 2019
Initial releaseJul 22, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.385CCOC(=O)c1cn(CCCCN)nc1c2ccc(Cl)c(Cl)c2
OpenEye OEToolkits 2.0.7CCOC(=O)c1cn(nc1c2ccc(c(c2)Cl)Cl)CCCCN

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)c1cn(CCCCN)nc1c2ccc(Cl)c(Cl)c2
OpenEye OEToolkits 2.0.7CCOC(=O)c1cn(nc1c2ccc(c(c2)Cl)Cl)CCCCN

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InChI

InChI 1.03InChI=1S/C16H19Cl2N3O2/c1-2-23-16(22)12-10-21(8-4-3-7-19)20-15(12)11-5-6-13(17)14(18)9-11/h5-6,9-10H,2-4,7-8,19H2,1H3

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InChIKey

InChI 1.03XOCDXRVHDVXMSJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6s6j:
Crystal structure of hTEAD2 in complex with a trisubstituted pyrazole inhibitor

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