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Summary Geometry Related PDB entries

UHI

Summary

Name:	(4P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-2-methylisoquinolin-1(2H)-one
Synonyms:	Trotabresib
Formula:	C21 H21 N O4 S
Formal charge:	0
Formula weight:	383.461 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-2-methylisoquinolin-1(2H)-one
OpenEye OEToolkits	2.0.7	4-[2-(cyclopropylmethoxy)-5-methylsulfonyl-phenyl]-2-methyl-isoquinolin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CS(=O)(=O)c1cc(C2=CN(C)C(=O)c3ccccc23)c(OCC2CC2)cc1
InChI	InChI	1.06	InChI=1S/C21H21NO4S/c1-22-12-19(16-5-3-4-6-17(16)21(22)23)18-11-15(27(2,24)25)9-10-20(18)26-13-14-7-8-14/h3-6,9-12,14H,7-8,13H2,1-2H3
InChIKey	InChI	1.06	UWZAJPITKGWMFJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C=C(c2ccccc2C1=O)c3cc(ccc3OCC4CC4)[S](C)(=O)=O
SMILES	CACTVS	3.385	CN1C=C(c2ccccc2C1=O)c3cc(ccc3OCC4CC4)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1C=C(c2ccccc2C1=O)c3cc(ccc3OCC4CC4)S(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CN1C=C(c2ccccc2C1=O)c3cc(ccc3OCC4CC4)S(=O)(=O)C

223532

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