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Summary Geometry Related PDB entries

5YX

Summary

Name:	N-[3-(2-tert-butyl-5-{2-[2-(methanesulfonyl)ethyl]pyrimidin-4-yl}-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluorobenzene-1-sulfonamide
Formula:	C26 H25 F3 N4 O4 S3
Formal charge:	0
Formula weight:	610.691 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[3-(2-tert-butyl-5-{2-[2-(methanesulfonyl)ethyl]pyrimidin-4-yl}-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluorobenzene-1-sulfonamide
OpenEye OEToolkits	2.0.7	~{N}-[3-[2-~{tert}-butyl-5-[2-(2-methylsulfonylethyl)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(C)c1nc(c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c(s1)c1ccnc(CCS(C)(=O)=O)n1
InChI	InChI	1.03	InChI=1S/C26H25F3N4O4S3/c1-26(2,3)25-32-23(24(38-25)19-10-12-30-21(31-19)11-13-39(4,34)35)16-6-5-7-18(22(16)29)33-40(36,37)20-14-15(27)8-9-17(20)28/h5-10,12,14,33H,11,13H2,1-4H3
InChIKey	InChI	1.03	JZYMCONNLXIIJS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)c1sc(c2ccnc(CC[S](C)(=O)=O)n2)c(n1)c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F
SMILES	CACTVS	3.385	CC(C)(C)c1sc(c2ccnc(CC[S](C)(=O)=O)n2)c(n1)c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1nc(c(s1)c2ccnc(n2)CCS(=O)(=O)C)c3cccc(c3F)NS(=O)(=O)c4cc(ccc4F)F
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1nc(c(s1)c2ccnc(n2)CCS(=O)(=O)C)c3cccc(c3F)NS(=O)(=O)c4cc(ccc4F)F

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