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- ChemComp-4Z8: 2,2-dimethyl-3-[(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]py... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4Z8
NameName: 2,2-dimethyl-3-[(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)amino]propanamide

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Chemical information

Composition
Formula: C19H26N8O / Number of atoms: 54 / Formula weight: 382.463 / Formal charge: 0
Others

5cal

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4Z8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CAL
History
Create componentJun 30, 2015
Initial releaseOct 28, 2015
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 12.01c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)NCC(C(=O)N)(C)C
CACTVS 3.385CC(C)n1c(C)nc2cnc(Nc3ccnc(NCC(C)(C)C(N)=O)n3)cc12
OpenEye OEToolkits 1.9.2Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)NCC(C)(C)C(=O)N

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SMILES CANONICAL

CACTVS 3.385CC(C)n1c(C)nc2cnc(Nc3ccnc(NCC(C)(C)C(N)=O)n3)cc12
OpenEye OEToolkits 1.9.2Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)NCC(C)(C)C(=O)N

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InChI

InChI 1.03InChI=1S/C19H26N8O/c1-11(2)27-12(3)24-13-9-22-16(8-14(13)27)25-15-6-7-21-18(26-15)23-10-19(4,5)17(20)28/h6-9,11H,10H2,1-5H3,(H2,20,28)(H2,21,22,23,25,26)

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InChIKey

InChI 1.03MTUQMGZENJYREJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,2-dimethyl-3-[(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)amino]propanamide
OpenEye OEToolkits 1.9.22,2-dimethyl-3-[[4-[(2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]amino]propanamide

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PDB entries

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PDB-5cal:
EGFR kinase domain mutant "TMLR" with compound 24

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