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- ChemComp-K5U: 2-[(2-chlorophenyl)amino]-~{N}-(pyridin-2-ylmethyl)-1,3-thiazole-... -

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Basic information

EntryDatabase: PDB chemical components / ID: K5U
NameName: 2-[(2-chlorophenyl)amino]-~{N}-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide

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Chemical information

Composition
Formula: C16H13ClN4OS / Number of atoms: 36 / Formula weight: 344.819 / Formal charge: 0
Others

7zwt

Type: non-polymer / PDB classification: HETAIN / Three letter code: K5U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZWT
History
Create componentMay 19, 2022
Modify descriptorAug 22, 2022
Initial releaseNov 16, 2022
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

CACTVS 3.385Clc1ccccc1Nc2scc(n2)C(=O)NCc3ccccn3
OpenEye OEToolkits 2.0.7c1ccc(c(c1)Nc2nc(cs2)C(=O)NCc3ccccn3)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccccc1Nc2scc(n2)C(=O)NCc3ccccn3
OpenEye OEToolkits 2.0.7c1ccc(c(c1)Nc2nc(cs2)C(=O)NCc3ccccn3)Cl

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InChI

InChI 1.06InChI=1S/C16H13ClN4OS/c17-12-6-1-2-7-13(12)20-16-21-14(10-23-16)15(22)19-9-11-5-3-4-8-18-11/h1-8,10H,9H2,(H,19,22)(H,20,21)

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InChIKey

InChI 1.06VDDLYKLMQUPGRR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7zwt:
Crystal structure of human BCL6 BTB domain in complex with compound 14

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