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Summary Geometry Related PDB entries

A1B1I

Summary

Name:	(3S)-4-(3,5-dimethylphenyl)-N-(2-methoxyphenyl)-3-methylbutanamide
Formula:	C20 H25 N O2
Formal charge:	0
Formula weight:	311.418 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(3S)-4-(3,5-dimethylphenyl)-N-(2-methoxyphenyl)-3-methylbutanamide
OpenEye OEToolkits	3.1.0.0	(3~{S})-4-(3,5-dimethylphenyl)-~{N}-(2-methoxyphenyl)-3-methyl-butanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	COc1ccccc1NC(=O)CC(C)Cc1cc(C)cc(C)c1
InChI	InChI	1.06	InChI=1S/C20H25NO2/c1-14-9-15(2)11-17(10-14)12-16(3)13-20(22)21-18-7-5-6-8-19(18)23-4/h5-11,16H,12-13H2,1-4H3,(H,21,22)/t16-/m0/s1
InChIKey	InChI	1.06	XJYBAKSVSQKCNC-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1NC(=O)C[C@@H](C)Cc2cc(C)cc(C)c2
SMILES	CACTVS	3.385	COc1ccccc1NC(=O)C[CH](C)Cc2cc(C)cc(C)c2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(cc(c1)C[C@H](C)CC(=O)Nc2ccccc2OC)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(cc(c1)CC(C)CC(=O)Nc2ccccc2OC)C

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