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Summary Geometry Related PDB entries

VSP

Summary

Name:	N-(3-{[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]methyl}phenyl)ethanesulfonamide
Formula:	C17 H22 N6 O2 S
Formal charge:	0
Formula weight:	374.461 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3-{[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]methyl}phenyl)ethanesulfonamide
OpenEye OEToolkits	1.7.2	N-[3-[(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(Nc1cccc(c1)Cc3nn(c2ncnc(c23)N)C(C)C)CC
InChI	InChI	1.03	InChI=1S/C17H22N6O2S/c1-4-26(24,25)22-13-7-5-6-12(8-13)9-14-15-16(18)19-10-20-17(15)23(21-14)11(2)3/h5-8,10-11,22H,4,9H2,1-3H3,(H2,18,19,20)
InChIKey	InChI	1.03	CZDNNNYBOADUFI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC[S](=O)(=O)Nc1cccc(Cc2nn(C(C)C)c3ncnc(N)c23)c1
SMILES	CACTVS	3.370	CC[S](=O)(=O)Nc1cccc(Cc2nn(C(C)C)c3ncnc(N)c23)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CCS(=O)(=O)Nc1cccc(c1)Cc2c3c(ncnc3n(n2)C(C)C)N
SMILES	OpenEye OEToolkits	1.7.2	CCS(=O)(=O)Nc1cccc(c1)Cc2c3c(ncnc3n(n2)C(C)C)N

238582

PDB entries from 2025-07-09

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