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Summary Geometry Related PDB entries

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Summary

Name:	2-[2-(2-ethylphenoxy)ethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-~{N}-methyl-ethanamide
Formula:	C22 H25 N5 O3
Formal charge:	0
Formula weight:	407.466 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[2-(2-ethylphenoxy)ethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-~{N}-methyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H25N5O3/c1-3-18-6-4-5-7-20(18)30-14-22(29)26(13-21(28)23-2)12-17-8-10-19(11-9-17)27-16-24-15-25-27/h4-11,15-16H,3,12-14H2,1-2H3,(H,23,28)
InChIKey	InChI	1.03	DUJWKHCSHDYNGS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1ccccc1OCC(=O)N(CC(=O)NC)Cc2ccc(cc2)n3cncn3
SMILES	CACTVS	3.385	CCc1ccccc1OCC(=O)N(CC(=O)NC)Cc2ccc(cc2)n3cncn3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1ccccc1OCC(=O)N(Cc2ccc(cc2)n3cncn3)CC(=O)NC
SMILES	OpenEye OEToolkits	2.0.7	CCc1ccccc1OCC(=O)N(Cc2ccc(cc2)n3cncn3)CC(=O)NC

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PDB entries from 2024-07-10

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