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- ChemComp-8ZH: ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-(piperidin-4-ylcarbamoyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8ZH
NameName: ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-(piperidin-4-ylcarbamoyl)phenyl]amino]-1,3-thiazole-5-carboxamide

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Chemical information

Composition
Formula: C23H24ClN5O2S / Number of atoms: 56 / Formula weight: 469.987 / Formal charge: 0
Others

5njz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8ZH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NJZ
History
Create componentMar 31, 2017
Initial releaseJun 7, 2017
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

CACTVS 3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)NC4CCNCC4)nc2
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CCNCC4)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)NC4CCNCC4)nc2
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CCNCC4)Cl

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InChI

InChI 1.03InChI=1S/C23H24ClN5O2S/c1-14-4-2-7-18(24)20(14)29-22(31)19-13-26-23(32-19)28-17-6-3-5-15(12-17)21(30)27-16-8-10-25-11-9-16/h2-7,12-13,16,25H,8-11H2,1H3,(H,26,28)(H,27,30)(H,29,31)

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InChIKey

InChI 1.03CCCAUTZOBQTZLJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-(piperidin-4-ylcarbamoyl)phenyl]amino]-1,3-thiazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-5njz:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 1g

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