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Summary Geometry Related PDB entries

A1H98

Summary

Name:	1-[4-ethyl-5-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]carbonyl-2-methyl-1~{H}-pyrrol-3-yl]ethanone
Formula:	C19 H27 N5 O3
Formal charge:	0
Formula weight:	373.449 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[4-ethyl-5-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]carbonyl-2-methyl-1~{H}-pyrrol-3-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H27N5O3/c1-5-14-17(13(4)25)12(3)20-18(14)19(26)24-9-7-23(8-10-24)11-15-21-16(6-2)27-22-15/h20H,5-11H2,1-4H3
InChIKey	InChI	1.06	AFYXSOFFFMWOFB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1onc(CN2CCN(CC2)C(=O)c3[nH]c(C)c(C(C)=O)c3CC)n1
SMILES	CACTVS	3.385	CCc1onc(CN2CCN(CC2)C(=O)c3[nH]c(C)c(C(C)=O)c3CC)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1c(c([nH]c1C(=O)N2CCN(CC2)Cc3nc(on3)CC)C)C(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c([nH]c1C(=O)N2CCN(CC2)Cc3nc(on3)CC)C)C(=O)C

250835

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