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Summary Geometry Related PDB entries

OAV

Summary

Name:	2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
Formula:	C23 H24 N4 O2
Formal charge:	0
Formula weight:	388.462 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
OpenEye OEToolkits	2.0.7	2-[4-(4-cyano-3-methyl-phenoxy)phenyl]-~{N}-ethyl-~{N}-(2-pyrazol-1-ylethyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(cc(Oc2ccc(CC(N(CC)CCn1cccn1)=O)cc2)ccc3C#N)C
InChI	InChI	1.03	InChI=1S/C23H24N4O2/c1-3-26(13-14-27-12-4-11-25-27)23(28)16-19-5-8-21(9-6-19)29-22-10-7-20(17-24)18(2)15-22/h4-12,15H,3,13-14,16H2,1-2H3
InChIKey	InChI	1.03	ABKHTUJKHPJZLS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CCn1cccn1)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2
SMILES	CACTVS	3.385	CCN(CCn1cccn1)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCN(CCn1cccn1)C(=O)Cc2ccc(cc2)Oc3ccc(c(c3)C)C#N
SMILES	OpenEye OEToolkits	2.0.7	CCN(CCn1cccn1)C(=O)Cc2ccc(cc2)Oc3ccc(c(c3)C)C#N

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