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Summary Geometry Related PDB entries

5YU

Summary

Name:	N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide
Formula:	C21 H20 F N5 O2 S3
Formal charge:	0
Formula weight:	489.609 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide
OpenEye OEToolkits	2.0.7	~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-~{tert}-butyl-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]thiophene-3-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(C)c1nc(c2cccc(NS(=O)(=O)c3ccsc3)c2F)c(s1)c1ccnc(N)n1
InChI	InChI	1.03	InChI=1S/C21H20FN5O2S3/c1-21(2,3)19-26-17(18(31-19)15-7-9-24-20(23)25-15)13-5-4-6-14(16(13)22)27-32(28,29)12-8-10-30-11-12/h4-11,27H,1-3H3,(H2,23,24,25)
InChIKey	InChI	1.03	CWSNFEIQSVSXSJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)c1sc(c2ccnc(N)n2)c(n1)c3cccc(N[S](=O)(=O)c4cscc4)c3F
SMILES	CACTVS	3.385	CC(C)(C)c1sc(c2ccnc(N)n2)c(n1)c3cccc(N[S](=O)(=O)c4cscc4)c3F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1nc(c(s1)c2ccnc(n2)N)c3cccc(c3F)NS(=O)(=O)c4ccsc4
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1nc(c(s1)c2ccnc(n2)N)c3cccc(c3F)NS(=O)(=O)c4ccsc4

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건을2024-07-10부터공개중

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