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Summary Geometry Related PDB entries

A1AC1

Summary

Name:	(3R)-N-[2-(ethylsulfanyl)phenyl]-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide
Formula:	C20 H22 N2 O2 S
Formal charge:	0
Formula weight:	354.466 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-N-[2-(ethylsulfanyl)phenyl]-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide
OpenEye OEToolkits	2.0.7	(3~{R})-~{N}-(2-ethylsulfanylphenyl)-3-(3-oxidanylidene-1~{H}-isoindol-2-yl)butanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCSc1ccccc1NC(=O)CC(C)N1Cc2ccccc2C1=O
InChI	InChI	1.06	InChI=1S/C20H22N2O2S/c1-3-25-18-11-7-6-10-17(18)21-19(23)12-14(2)22-13-15-8-4-5-9-16(15)20(22)24/h4-11,14H,3,12-13H2,1-2H3,(H,21,23)/t14-/m1/s1
InChIKey	InChI	1.06	FIHKSVOKNUVXAB-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	CCSc1ccccc1NC(=O)C[C@@H](C)N2Cc3ccccc3C2=O
SMILES	CACTVS	3.385	CCSc1ccccc1NC(=O)C[CH](C)N2Cc3ccccc3C2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCSc1ccccc1NC(=O)C[C@@H](C)N2Cc3ccccc3C2=O
SMILES	OpenEye OEToolkits	2.0.7	CCSc1ccccc1NC(=O)CC(C)N2Cc3ccccc3C2=O

222624

PDB entries from 2024-07-17

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