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Summary Geometry Related PDB entries

87P

Summary

Name:	N-[3-(3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide
Formula:	C22 H22 N2 O4 S
Formal charge:	0
Formula weight:	410.486 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[3-(3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide
OpenEye OEToolkits	2.0.6	~{N}-[3-(3-methyl-4-oxidanylidene-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxy-phenyl]methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(c(cc1NS(C)(=O)=O)c2nc(c3c2CCCC3=O)C)Oc4ccccc4
InChI	InChI	1.03	InChI=1S/C22H22N2O4S/c1-14-21-17(9-6-10-19(21)25)22(23-14)18-13-15(24-29(2,26)27)11-12-20(18)28-16-7-4-3-5-8-16/h3-5,7-8,11-13,23-24H,6,9-10H2,1-2H3
InChIKey	InChI	1.03	GZFJPALDEYOFHA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1[nH]c(c2CCCC(=O)c12)c3cc(N[S](C)(=O)=O)ccc3Oc4ccccc4
SMILES	CACTVS	3.385	Cc1[nH]c(c2CCCC(=O)c12)c3cc(N[S](C)(=O)=O)ccc3Oc4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1c2c(c([nH]1)c3cc(ccc3Oc4ccccc4)NS(=O)(=O)C)CCCC2=O
SMILES	OpenEye OEToolkits	2.0.6	Cc1c2c(c([nH]1)c3cc(ccc3Oc4ccccc4)NS(=O)(=O)C)CCCC2=O

219140

PDB entries from 2024-05-01

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