BioLiP

PDB

BioLiP

PDB CCD ID:

3T0

Number of entries in BioLiP:

Chemical formula:

C19 H16 Br N O3 S

InChI:

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:

AMLZLORVKZAHOH-YVLHZVERSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	Cc1ccc(cc1)CN2C(=O)/C(=C/c3cc(ccc3OC)Br)/SC2=O
CACTVS 3.370	COc1ccc(Br)cc1C=C2SC(=O)N(Cc3ccc(C)cc3)C2=O
OpenEye OEToolkits 1.7.2	Cc1ccc(cc1)CN2C(=O)C(=Cc3cc(ccc3OC)Br)SC2=O
CACTVS 3.370	COc1ccc(Br)cc1\C=C2/SC(=O)N(Cc3ccc(C)cc3)C2=O
ACDLabs 12.01	O=C1S/C(C(=O)N1Cc2ccc(cc2)C)=C\c3cc(Br)ccc3OC

Name:

(5Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl)-1,3-thiazolidine-2,4-dione

ZINC:

ZINC000095644665

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).