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Summary Geometry Related PDB entries

GIJ

Summary

Name:	(2~{R})-1-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]piperazine-2-carboxamide
Formula:	C20 H26 F3 N5 O2 S
Formal charge:	0
Formula weight:	457.513 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{R})-1-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]piperazine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H26F3N5O2S/c1-4-13-16(12(3)29)11(2)26-17(13)14-10-31-19(27-14)28-8-7-24-9-15(28)18(30)25-6-5-20(21,22)23/h10,15,24,26H,4-9H2,1-3H3,(H,25,30)/t15-/m1/s1
InChIKey	InChI	1.06	PLKCLYWKGAEBFY-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNC[C@@H]3C(=O)NCCC(F)(F)F
SMILES	CACTVS	3.385	CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNC[CH]3C(=O)NCCC(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1c(c([nH]c1c2csc(n2)N3CCNC[C@@H]3C(=O)NCCC(F)(F)F)C)C(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c([nH]c1c2csc(n2)N3CCNCC3C(=O)NCCC(F)(F)F)C)C(=O)C

222415

数据于2024-07-10公开中

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