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- ChemComp-91E: 2-[[3-[(3-azanyl-2,2-dimethyl-propyl)carbamoyl]phenyl]amino]-~{N}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 91E
NameName: 2-[[3-[(3-azanyl-2,2-dimethyl-propyl)carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide

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Chemical information

Composition
Formula: C23H26ClN5O2S / Number of atoms: 58 / Formula weight: 472.003 / Formal charge: 0
Others

5nk0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 91E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NK0
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)NCC(C)(C)CN)nc2
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NCC(C)(C)CN)Cl

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C23H26ClN5O2S/c1-14-6-4-9-17(24)19(14)29-21(31)18-11-26-22(32-18)28-16-8-5-7-15(10-16)20(30)27-13-23(2,3)12-25/h4-11H,12-13,25H2,1-3H3,(H,26,28)(H,27,30)(H,29,31)

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InChIKey

InChI 1.03DVESFPFOHKUMHP-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[[3-[(3-azanyl-2,2-dimethyl-propyl)carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-5nk0:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 1j

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