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Summary Geometry Related PDB entries

KZP

Summary

Name:	5-[(4-amino-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-(4-chlorophenyl)-6-methylisoquinolin-1-amine
Formula:	C25 H20 Cl N7
Formal charge:	0
Formula weight:	453.926 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[(4-amino-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-(4-chlorophenyl)-6-methylisoquinolin-1-amine
OpenEye OEToolkits	2.0.7	5-[2-(4-azanyl-1-ethyl-pyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-~{N}-(4-chlorophenyl)-6-methyl-isoquinolin-1-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2cnc(Nc1ccc(Cl)cc1)c5c2c(C#Cc4c3c(N)ncnc3n(CC)n4)c(cc5)C
InChI	InChI	1.03	InChI=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)
InChIKey	InChI	1.03	AZFFXPMHTGBCGM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCn1nc(C#Cc2c(C)ccc3c(Nc4ccc(Cl)cc4)nccc23)c5c(N)ncnc15
SMILES	CACTVS	3.385	CCn1nc(C#Cc2c(C)ccc3c(Nc4ccc(Cl)cc4)nccc23)c5c(N)ncnc15
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCn1c2c(c(n1)C#Cc3c(ccc4c3ccnc4Nc5ccc(cc5)Cl)C)c(ncn2)N
SMILES	OpenEye OEToolkits	2.0.7	CCn1c2c(c(n1)C#Cc3c(ccc4c3ccnc4Nc5ccc(cc5)Cl)C)c(ncn2)N

222415

건을2024-07-10부터공개중

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