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Summary Geometry Related PDB entries

WJV

Summary

Name:	N-[2-(3,3-dimethylbutoxy)ethyl]-N'-{4-methyl-5-[(pyridin-4-yl)ethynyl]-1,3-thiazol-2-yl}urea
Formula:	C20 H26 N4 O2 S
Formal charge:	0
Formula weight:	386.511 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[2-(3,3-dimethylbutoxy)ethyl]-N'-{4-methyl-5-[(pyridin-4-yl)ethynyl]-1,3-thiazol-2-yl}urea
OpenEye OEToolkits	2.0.7	1-[2-(3,3-dimethylbutoxy)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1nc(NC(NCCOCCC(C)(C)C)=O)sc1C#Cc2ccncc2
InChI	InChI	1.03	InChI=1S/C20H26N4O2S/c1-15-17(6-5-16-7-10-21-11-8-16)27-19(23-15)24-18(25)22-12-14-26-13-9-20(2,3)4/h7-8,10-11H,9,12-14H2,1-4H3,(H2,22,23,24,25)
InChIKey	InChI	1.03	LLAXZOBGRHVCCF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nc(NC(=O)NCCOCCC(C)(C)C)sc1C#Cc2ccncc2
SMILES	CACTVS	3.385	Cc1nc(NC(=O)NCCOCCC(C)(C)C)sc1C#Cc2ccncc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(sc(n1)NC(=O)NCCOCCC(C)(C)C)C#Cc2ccncc2
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(sc(n1)NC(=O)NCCOCCC(C)(C)C)C#Cc2ccncc2

221371

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