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Summary Geometry Related PDB entries

DU6

Summary

Name:	1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
Formula:	C19 H15 N5 O S
Formal charge:	0
Formula weight:	361.42 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H15N5OS/c20-9-14-3-6-15(7-4-14)23-18(25)21-10-17-11-22-19-24(17)16(12-26-19)8-5-13-1-2-13/h3-4,6-7,11-13H,1-2,10H2,(H2,21,23,25)
InChIKey	InChI	1.03	JCNMORLJVKCDDB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N
SMILES	CACTVS	3.385	O=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C#N)NC(=O)NCc2cnc3n2c(cs3)C#CC4CC4
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C#N)NC(=O)NCc2cnc3n2c(cs3)C#CC4CC4

218853

數據於2024-04-24公開中

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