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Summary Geometry Related PDB entries

RR3

Summary

Name:	1-[4-(cyanomethyl)phenyl]-N-(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)methanesulfonamide
Formula:	C15 H14 N6 O2 S
Formal charge:	0
Formula weight:	342.376 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[4-(cyanomethyl)phenyl]-N-(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)methanesulfonamide
OpenEye OEToolkits	2.0.7	1-[4-(cyanomethyl)phenyl]-~{N}-(1-methylpyrazolo[4,3-d]pyrimidin-7-yl)methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#CCc1ccc(cc1)CS(=O)(=O)Nc1ncnc2cnn(C)c12
InChI	InChI	1.06	InChI=1S/C15H14N6O2S/c1-21-14-13(8-19-21)17-10-18-15(14)20-24(22,23)9-12-4-2-11(3-5-12)6-7-16/h2-5,8,10H,6,9H2,1H3,(H,17,18,20)
InChIKey	InChI	1.06	MNVMBEGUZDUKJW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc2ncnc(N[S](=O)(=O)Cc3ccc(CC#N)cc3)c12
SMILES	CACTVS	3.385	Cn1ncc2ncnc(N[S](=O)(=O)Cc3ccc(CC#N)cc3)c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c2c(cn1)ncnc2NS(=O)(=O)Cc3ccc(cc3)CC#N
SMILES	OpenEye OEToolkits	2.0.7	Cn1c2c(cn1)ncnc2NS(=O)(=O)Cc3ccc(cc3)CC#N

222415

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