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Summary Geometry Related PDB entries

1KL

Summary

Name:	methyl (2Z)-(3-{4-[(4-tert-butylphenyl)carbamoyl]phenyl}-4-oxo-1,3-thiazolidin-2-ylidene)(cyano)acetate
Formula:	C24 H23 N3 O4 S
Formal charge:	0
Formula weight:	449.522 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl (2Z)-(3-{4-[(4-tert-butylphenyl)carbamoyl]phenyl}-4-oxo-1,3-thiazolidin-2-ylidene)(cyano)acetate
OpenEye OEToolkits	2.0.4	methyl (2~{Z})-2-[3-[4-[(4-~{tert}-butylphenyl)carbamoyl]phenyl]-4-oxidanylidene-1,3-thiazolidin-2-ylidene]-2-cyano-ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(\C(=O)OC)(C#N)=C1\SCC(N1c2ccc(cc2)C(Nc3ccc(cc3)C(C)(C)C)=O)=O
InChI	InChI	1.03	InChI=1S/C24H23N3O4S/c1-24(2,3)16-7-9-17(10-8-16)26-21(29)15-5-11-18(12-6-15)27-20(28)14-32-22(27)19(13-25)23(30)31-4/h5-12H,14H2,1-4H3,(H,26,29)/b22-19-
InChIKey	InChI	1.03	JBCLOAAJLMUGLP-QOCHGBHMSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)C(/C#N)=C/1SCC(=O)N/1c2ccc(cc2)C(=O)Nc3ccc(cc3)C(C)(C)C
SMILES	CACTVS	3.385	COC(=O)C(C#N)=C1SCC(=O)N1c2ccc(cc2)C(=O)Nc3ccc(cc3)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CC(C)(C)c1ccc(cc1)NC(=O)c2ccc(cc2)N\3C(=O)CS/C3=C(/C#N)\C(=O)OC
SMILES	OpenEye OEToolkits	2.0.4	CC(C)(C)c1ccc(cc1)NC(=O)c2ccc(cc2)N3C(=O)CSC3=C(C#N)C(=O)OC

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