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Summary Geometry Related PDB entries

QIM

Summary

Name:	(4R)-6-chloro-N-[6-(methanesulfonyl)isoquinolin-4-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:	C20 H17 Cl N2 O4 S
Formal charge:	0
Formula weight:	416.878 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-6-chloro-N-[6-(methanesulfonyl)isoquinolin-4-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{R})-6-chloranyl-~{N}-(6-methylsulfonylisoquinolin-4-yl)-3,4-dihydro-2~{H}-chromene-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CS(=O)(=O)c1cc2c(cc1)cncc2NC(=O)C1CCOc2ccc(Cl)cc21
InChI	InChI	1.06	InChI=1S/C20H17ClN2O4S/c1-28(25,26)14-4-2-12-10-22-11-18(16(12)9-14)23-20(24)15-6-7-27-19-5-3-13(21)8-17(15)19/h2-5,8-11,15H,6-7H2,1H3,(H,23,24)/t15-/m1/s1
InChIKey	InChI	1.06	ULOCCHXCKCKCRD-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)c1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc34)c2c1
SMILES	CACTVS	3.385	C[S](=O)(=O)c1ccc2cncc(NC(=O)[CH]3CCOc4ccc(Cl)cc34)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl
SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)C3CCOc4c3cc(cc4)Cl

218853

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