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- ChemComp-BI9: 2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO]PYRIMIDIN... -

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Basic information

EntryDatabase: PDB chemical components / ID: BI9
NameName: 2-({5-chloro-2-[(2-methoxy-4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl}amino)-N-methylbenzamide

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Chemical information

Composition
Formula: C23H25ClN6O3 / Number of atoms: 58 / Formula weight: 468.936 / Formal charge: 0
Others

2jkk

Type: non-polymer / Three letter code: BI9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2JKK
History
Create componentAug 28, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=C(NC)c1ccccc1Nc2nc(ncc2Cl)Nc4c(OC)cc(N3CCOCC3)cc4
CACTVS 3.341CNC(=O)c1ccccc1Nc2nc(Nc3ccc(cc3OC)N4CCOCC4)ncc2Cl
OpenEye OEToolkits 1.5.0CNC(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCOCC4)Cl

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SMILES CANONICAL

CACTVS 3.341CNC(=O)c1ccccc1Nc2nc(Nc3ccc(cc3OC)N4CCOCC4)ncc2Cl
OpenEye OEToolkits 1.5.0CNC(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCOCC4)Cl

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InChI

InChI 1.03InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)

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InChIKey

InChI 1.03UYJNQQDJUOUFQJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-({5-chloro-2-[(2-methoxy-4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl}amino)-N-methylbenzamide
OpenEye OEToolkits 1.5.02-[[5-chloro-2-[(2-methoxy-4-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]-N-methyl-benzamide

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PDB entries

Showing all 4 items

PDB-2jkk:
Focal Adhesion Kinase catalytic domain in complex with bis-anilino pyrimidine inhibitor

PDB-4d4s:
Focal Adhesion Kinase catalytic domain

PDB-4d58:
Focal Adhesion Kinase catalytic domain in complex with bis-anilino pyrimidine inhibitor

PDB-6bql:
Crystal Structure of the Human CAMKK2B in complex with TAE-226

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