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Summary Geometry Related PDB entries

PKL

Summary

Name:	N-[2-(3-chlorophenyl)ethyl]-3-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
Formula:	C21 H18 Cl N3 O S
Formal charge:	0
Formula weight:	395.905 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[2-(3-chlorophenyl)ethyl]-3-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
OpenEye OEToolkits	1.9.2	N-[2-(3-chlorophenyl)ethyl]-3-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(c1)CCNC(=O)c3cnc4scc(c2ccc(cc2)C)n34
InChI	InChI	1.03	InChI=1S/C21H18ClN3OS/c1-14-5-7-16(8-6-14)19-13-27-21-24-12-18(25(19)21)20(26)23-10-9-15-3-2-4-17(22)11-15/h2-8,11-13H,9-10H2,1H3,(H,23,26)
InChIKey	InChI	1.03	XLEXBEMTJAGGPY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1)c2csc3ncc(n23)C(=O)NCCc4cccc(Cl)c4
SMILES	CACTVS	3.385	Cc1ccc(cc1)c2csc3ncc(n23)C(=O)NCCc4cccc(Cl)c4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1)c2csc3n2c(cn3)C(=O)NCCc4cccc(c4)Cl
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1)c2csc3n2c(cn3)C(=O)NCCc4cccc(c4)Cl

223532

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