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Summary Geometry Related PDB entries

GJC

Summary

Name:	2-[4-[[4-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]methyl]-1,2,3-triazol-1-yl]ethanamide
Formula:	C21 H28 N8 O2 S
Formal charge:	0
Formula weight:	456.564 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H28N8O2S/c1-4-16-19(14(3)30)13(2)23-20(16)17-12-32-21(24-17)28-7-5-27(6-8-28)9-15-10-29(26-25-15)11-18(22)31/h10,12,23H,4-9,11H2,1-3H3,(H2,22,31)
InChIKey	InChI	1.06	JHPCBFLUKPVPEM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCN(CC3)Cc4cn(CC(N)=O)nn4
SMILES	CACTVS	3.385	CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCN(CC3)Cc4cn(CC(N)=O)nn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1c(c([nH]c1c2csc(n2)N3CCN(CC3)Cc4cn(nn4)CC(=O)N)C)C(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c([nH]c1c2csc(n2)N3CCN(CC3)Cc4cn(nn4)CC(=O)N)C)C(=O)C

222415

數據於2024-07-10公開中

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