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Summary Geometry Related PDB entries

3T0

Summary

Name:	(5Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl)-1,3-thiazolidine-2,4-dione
Formula:	C19 H16 Br N O3 S
Formal charge:	0
Formula weight:	418.304 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl)-1,3-thiazolidine-2,4-dione
OpenEye OEToolkits	1.7.2	(5Z)-5-[(5-bromanyl-2-methoxy-phenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1S/C(C(=O)N1Cc2ccc(cc2)C)=C\c3cc(Br)ccc3OC
InChI	InChI	1.03	InChI=1S/C19H16BrNO3S/c1-12-3-5-13(6-4-12)11-21-18(22)17(25-19(21)23)10-14-9-15(20)7-8-16(14)24-2/h3-10H,11H2,1-2H3/b17-10-
InChIKey	InChI	1.03	AMLZLORVKZAHOH-YVLHZVERSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1ccc(Br)cc1\C=C2/SC(=O)N(Cc3ccc(C)cc3)C2=O
SMILES	CACTVS	3.370	COc1ccc(Br)cc1C=C2SC(=O)N(Cc3ccc(C)cc3)C2=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	Cc1ccc(cc1)CN2C(=O)/C(=C/c3cc(ccc3OC)Br)/SC2=O
SMILES	OpenEye OEToolkits	1.7.2	Cc1ccc(cc1)CN2C(=O)C(=Cc3cc(ccc3OC)Br)SC2=O

221716

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