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- ChemComp-KZP: 5-[(4-amino-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: KZP
NameName: 5-[(4-amino-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-(4-chlorophenyl)-6-methylisoquinolin-1-amine

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Chemical information

Composition
Formula: C25H20ClN7 / Number of atoms: 53 / Formula weight: 453.926 / Formal charge: 0
Others

6nsq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KZP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NSQ
History
Create componentJan 28, 2019
Initial releaseJun 19, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01c2cnc(Nc1ccc(Cl)cc1)c5c2c(C#Cc4c3c(N)ncnc3n(CC)n4)c(cc5)C
CACTVS 3.385CCn1nc(C#Cc2c(C)ccc3c(Nc4ccc(Cl)cc4)nccc23)c5c(N)ncnc15
OpenEye OEToolkits 2.0.7CCn1c2c(c(n1)C#Cc3c(ccc4c3ccnc4Nc5ccc(cc5)Cl)C)c(ncn2)N

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SMILES CANONICAL

CACTVS 3.385CCn1nc(C#Cc2c(C)ccc3c(Nc4ccc(Cl)cc4)nccc23)c5c(N)ncnc15
OpenEye OEToolkits 2.0.7CCn1c2c(c(n1)C#Cc3c(ccc4c3ccnc4Nc5ccc(cc5)Cl)C)c(ncn2)N

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InChI

InChI 1.03InChI=1S/C25H20ClN7/c1-3-33-25-22(23(27)29-14-30-25)21(32-33)11-10-18-15(2)4-9-20-19(18)12-13-28-24(20)31-17-7-5-16(26)6-8-17/h4-9,12-14H,3H2,1-2H3,(H,28,31)(H2,27,29,30)

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InChIKey

InChI 1.03AZFFXPMHTGBCGM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(4-amino-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-(4-chlorophenyl)-6-methylisoquinolin-1-amine
OpenEye OEToolkits 2.0.75-[2-(4-azanyl-1-ethyl-pyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-~{N}-(4-chlorophenyl)-6-methyl-isoquinolin-1-amine

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PDB entries

Showing all 1 items

PDB-6nsq:
Crystal structure of BRAF kinase domain bound to the inhibitor 2l

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