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Summary Geometry Related PDB entries

GKI

Summary

Name:	1-[2-methyl-4-(3-methylbutyl)-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone
Formula:	C19 H28 N4 O S
Formal charge:	0
Formula weight:	360.517 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H28N4OS/c1-12(2)5-6-15-17(14(4)24)13(3)21-18(15)16-11-25-19(22-16)23-9-7-20-8-10-23/h11-12,20-21H,5-10H2,1-4H3
InChIKey	InChI	1.06	FEVXGFVVUGZYTO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNCC3
SMILES	CACTVS	3.385	CC(C)CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNCC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(c([nH]1)c2csc(n2)N3CCNCC3)CCC(C)C)C(=O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c([nH]1)c2csc(n2)N3CCNCC3)CCC(C)C)C(=O)C

222415

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