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- ChemComp-6L4: ~{N}-[2-[5-chloranyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6L4
NameName: ~{N}-[2-[5-chloranyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
Synonyms: N-(2-((5-chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)oxy)phenyl)acrylamide

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Chemical information

Composition
Formula: C17H15ClN6O2 / Number of atoms: 41 / Formula weight: 370.793 / Formal charge: 0
Others

5jk3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6L4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JK3
History
Create componentApr 26, 2016
Modify synonymsJul 12, 2016
Initial releaseFeb 15, 2017
Modify synonymsMar 1, 2021
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 3.385Cn1cc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cn1
OpenEye OEToolkits 2.0.5Cn1cc(cn1)Nc2ncc(c(n2)Oc3ccccc3NC(=O)C=C)Cl

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SMILES CANONICAL

CACTVS 3.385Cn1cc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cn1
OpenEye OEToolkits 2.0.5Cn1cc(cn1)Nc2ncc(c(n2)Oc3ccccc3NC(=O)C=C)Cl

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InChI

InChI 1.03InChI=1S/C17H15ClN6O2/c1-3-15(25)22-13-6-4-5-7-14(13)26-16-12(18)9-19-17(23-16)21-11-8-20-24(2)10-11/h3-10H,1H2,2H3,(H,22,25)(H,19,21,23)

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InChIKey

InChI 1.03QXQGHCJUTRTRLJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5jk3:
Crystal structure of TL11-128 bound to TAK1-TAB1

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