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- ChemComp-KGW: 2-(4-(2-methoxy-4-morpholinophenylamino)-1,3,5-triazin-2-ylamino)... -

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Basic information

EntryDatabase: PDB chemical components / ID: KGW
NameName: 2-(4-(2-methoxy-4-morpholinophenylamino)-1,3,5-triazin-2-ylamino)-N-methylbenzamide

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Chemical information

Composition
Formula: C22H25N7O3 / Number of atoms: 57 / Formula weight: 435.479 / Formal charge: 0
Others

4brx

Type: non-polymer / PDB classification: HETAIN / Three letter code: KGW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BRX
History
Create componentJun 5, 2013
Initial releaseJul 24, 2013
Modify descriptorSep 5, 2014
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

ACDLabs 12.01O=C(NC)c1ccccc1Nc2ncnc(n2)Nc4c(OC)cc(N3CCOCC3)cc4
CACTVS 3.385CNC(=O)c1ccccc1Nc2ncnc(Nc3ccc(cc3OC)N4CCOCC4)n2
OpenEye OEToolkits 1.9.2CNC(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(cc3OC)N4CCOCC4

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1ccccc1Nc2ncnc(Nc3ccc(cc3OC)N4CCOCC4)n2
OpenEye OEToolkits 1.9.2CNC(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(cc3OC)N4CCOCC4

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InChI

InChI 1.03InChI=1S/C22H25N7O3/c1-23-20(30)16-5-3-4-6-17(16)26-21-24-14-25-22(28-21)27-18-8-7-15(13-19(18)31-2)29-9-11-32-12-10-29/h3-8,13-14H,9-12H2,1-2H3,(H,23,30)(H2,24,25,26,27,28)

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InChIKey

InChI 1.03MMFUMGAALISETK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(4-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}-1,3,5-triazin-2-yl)amino]-N-methylbenzamide
OpenEye OEToolkits 1.9.22-[[4-[(2-methoxy-4-morpholin-4-yl-phenyl)amino]-1,3,5-triazin-2-yl]amino]-N-methyl-benzamide

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PDB entries

Showing all 1 items

PDB-4brx:
Focal Adhesion Kinase catalytic domain in complex with a diarylamino- 1,3,5-triazine inhibitor

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