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Summary Geometry Related PDB entries

GQF

Summary

Name:	1-[4-cyclopentyl-2-methyl-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone
Formula:	C19 H26 N4 O S
Formal charge:	0
Formula weight:	358.501 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[4-cyclopentyl-2-methyl-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/C19H26N4OS/c1-12-16(13(2)24)17(14-5-3-4-6-14)18(21-12)15-11-25-19(22-15)23-9-7-20-8-10-23/h11,14,20-21H,3-10H2,1-2H3
InChIKey	InChI	1.06	HIQSGTMYVPXYRT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)c1c(C)[nH]c(c2csc(n2)N3CCNCC3)c1C4CCCC4
SMILES	CACTVS	3.385	CC(=O)c1c(C)[nH]c(c2csc(n2)N3CCNCC3)c1C4CCCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(c([nH]1)c2csc(n2)N3CCNCC3)C4CCCC4)C(=O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c([nH]1)c2csc(n2)N3CCNCC3)C4CCCC4)C(=O)C

222415

数据于2024-07-10公开中

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