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- ChemComp-90N: 2-[[3-[(4-azanyl-6-methyl-1,3,5-triazin-2-yl)carbamoyl]phenyl]ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: 90N
NameName: 2-[[3-[(4-azanyl-6-methyl-1,3,5-triazin-2-yl)carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide

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Chemical information

Composition
Formula: C22H19ClN8O2S / Number of atoms: 53 / Formula weight: 494.957 / Formal charge: 0
Others

5nk1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 90N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NK1
History
Create componentMar 31, 2017
Initial releaseJun 7, 2017
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 3.385Cc1nc(N)nc(NC(=O)c2cccc(Nc3sc(cn3)C(=O)Nc4c(C)cccc4Cl)c2)n1
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)Nc4nc(nc(n4)N)C)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1nc(N)nc(NC(=O)c2cccc(Nc3sc(cn3)C(=O)Nc4c(C)cccc4Cl)c2)n1
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)Nc4nc(nc(n4)N)C)Cl

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InChI

InChI 1.03InChI=1S/C22H19ClN8O2S/c1-11-5-3-8-15(23)17(11)29-19(33)16-10-25-22(34-16)28-14-7-4-6-13(9-14)18(32)30-21-27-12(2)26-20(24)31-21/h3-10H,1-2H3,(H,25,28)(H,29,33)(H3,24,26,27,30,31,32)

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InChIKey

InChI 1.03BVMIJKUOTIIKFU-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[[3-[(4-azanyl-6-methyl-1,3,5-triazin-2-yl)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-5nk1:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 1k

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