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Summary Geometry Related PDB entries

P02

Summary

Name:	N'-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-N-ethyl-N-methylsulfuric diamide
Formula:	C20 H25 F N6 O2 S2
Formal charge:	0
Formula weight:	464.58 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}-N-ethyl-N-methylsulfuric diamide
OpenEye OEToolkits	1.7.6	5-(2-azanylpyrimidin-4-yl)-2-tert-butyl-4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluoranyl-phenyl]-1,3-thiazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N(CC)C)Nc3c(F)c(c1nc(sc1c2nc(ncc2)N)C(C)(C)C)ccc3
InChI	InChI	1.03	InChI=1S/C20H25FN6O2S2/c1-6-27(5)31(28,29)26-13-9-7-8-12(15(13)21)16-17(14-10-11-23-19(22)24-14)30-18(25-16)20(2,3)4/h7-11,26H,6H2,1-5H3,(H2,22,23,24)
InChIKey	InChI	1.03	YBUJMZKTOUBMGW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCN(C)[S](=O)(=O)Nc1cccc(c1F)c2nc(sc2c3ccnc(N)n3)C(C)(C)C
SMILES	CACTVS	3.370	CCN(C)[S](=O)(=O)Nc1cccc(c1F)c2nc(sc2c3ccnc(N)n3)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCN(C)S(=O)(=O)Nc1cccc(c1F)c2c(sc(n2)C(C)(C)C)c3ccnc(n3)N
SMILES	OpenEye OEToolkits	1.7.6	CCN(C)S(=O)(=O)Nc1cccc(c1F)c2c(sc(n2)C(C)(C)C)c3ccnc(n3)N

221716

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