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Summary Geometry Related PDB entries

GFK

Summary

Name:	4,4,4-tris(fluoranyl)-1-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
Formula:	C19 H19 F3 N4 O3 S
Formal charge:	0
Formula weight:	440.439 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	4,4,4-tris(fluoranyl)-1-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H19F3N4O3S/c1-28-12-2-3-13-14(10-12)30-18(23-13)16-24-17(29-25-16)11-5-8-26(9-6-11)15(27)4-7-19(20,21)22/h2-3,10-11H,4-9H2,1H3
InChIKey	InChI	1.03	MDFQKZXRTVTODM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2nc(sc2c1)c3noc(n3)C4CCN(CC4)C(=O)CCC(F)(F)F
SMILES	CACTVS	3.385	COc1ccc2nc(sc2c1)c3noc(n3)C4CCN(CC4)C(=O)CCC(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1ccc2c(c1)sc(n2)c3nc(on3)C4CCN(CC4)C(=O)CCC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc2c(c1)sc(n2)c3nc(on3)C4CCN(CC4)C(=O)CCC(F)(F)F

218853

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