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Summary Geometry Related PDB entries

N49

Summary

Name:	N-[4-(4-chlorophenoxy)-3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)phenyl]ethanesulfonamide
Formula:	C24 H21 Cl N2 O4 S
Formal charge:	0
Formula weight:	468.953 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[4-(4-chlorophenoxy)-3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)phenyl]ethanesulfonamide
OpenEye OEToolkits	2.0.7	~{N}-[4-(4-chloranylphenoxy)-3-(2-methyl-1-oxidanylidene-isoquinolin-4-yl)phenyl]ethanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCS(=O)(=O)Nc1cc(C2=CN(C)C(=O)c3ccccc23)c(Oc2ccc(Cl)cc2)cc1
InChI	InChI	1.03	InChI=1S/C24H21ClN2O4S/c1-3-32(29,30)26-17-10-13-23(31-18-11-8-16(25)9-12-18)21(14-17)22-15-27(2)24(28)20-7-5-4-6-19(20)22/h4-15,26H,3H2,1-2H3
InChIKey	InChI	1.03	LMYMWXJBPLXESU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[S](=O)(=O)Nc1ccc(Oc2ccc(Cl)cc2)c(c1)C3=CN(C)C(=O)c4ccccc34
SMILES	CACTVS	3.385	CC[S](=O)(=O)Nc1ccc(Oc2ccc(Cl)cc2)c(c1)C3=CN(C)C(=O)c4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2cccc3)C)Oc4ccc(cc4)Cl
SMILES	OpenEye OEToolkits	2.0.7	CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2cccc3)C)Oc4ccc(cc4)Cl

223532

PDB entries from 2024-08-07

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