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Summary Geometry Related PDB entries

EU4

Summary

Name:	1-(propan-2-yl)-3-({3-[3-(trifluoromethyl)phenyl]isoquinolin-8-yl}ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C26 H19 F3 N6
Formal charge:	0
Formula weight:	472.464 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(propan-2-yl)-3-({3-[3-(trifluoromethyl)phenyl]isoquinolin-8-yl}ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits	2.0.6	1-propan-2-yl-3-[2-[3-[3-(trifluoromethyl)phenyl]isoquinolin-8-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c34c(C#Cc2c1c(ncnc1N)n(C(C)C)n2)cccc3cc(nc4)c5cc(ccc5)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C26H19F3N6/c1-15(2)35-25-23(24(30)32-14-33-25)21(34-35)10-9-16-5-3-6-17-12-22(31-13-20(16)17)18-7-4-8-19(11-18)26(27,28)29/h3-8,11-15H,1-2H3,(H2,30,32,33)
InChIKey	InChI	1.03	OFBWCZMTFNTSHE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)n1nc(C#Cc2cccc3cc(ncc23)c4cccc(c4)C(F)(F)F)c5c(N)ncnc15
SMILES	CACTVS	3.385	CC(C)n1nc(C#Cc2cccc3cc(ncc23)c4cccc(c4)C(F)(F)F)c5c(N)ncnc15
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)n1c2c(c(n1)C#Cc3cccc4c3cnc(c4)c5cccc(c5)C(F)(F)F)c(ncn2)N
SMILES	OpenEye OEToolkits	2.0.6	CC(C)n1c2c(c(n1)C#Cc3cccc4c3cnc(c4)c5cccc(c5)C(F)(F)F)c(ncn2)N

222415

數據於2024-07-10公開中

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