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Summary Geometry Related PDB entries

3SH

Summary

Name:	ethyl 2-[(3-chloro-4-methylphenyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
Formula:	C19 H17 Cl N2 O2 S
Formal charge:	0
Formula weight:	372.868 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	ethyl 2-[(3-chloro-4-methylphenyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
OpenEye OEToolkits	1.7.6	ethyl 2-[(3-chloranyl-4-methyl-phenyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cc(c(cc1)C)Cl)Nc2sc(C(OCC)=O)c(n2)c3ccccc3
InChI	InChI	1.03	InChI=1S/C19H17ClN2O2S/c1-3-24-18(23)17-16(13-7-5-4-6-8-13)22-19(25-17)21-14-10-9-12(2)15(20)11-14/h4-11H,3H2,1-2H3,(H,21,22)
InChIKey	InChI	1.03	CVZNJBZNWNMDTG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1c3ccccc3
SMILES	CACTVS	3.385	CCOC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCOC(=O)c1c(nc(s1)Nc2ccc(c(c2)Cl)C)c3ccccc3
SMILES	OpenEye OEToolkits	1.7.6	CCOC(=O)c1c(nc(s1)Nc2ccc(c(c2)Cl)C)c3ccccc3

222926

数据于2024-07-24公开中

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