BioLiP

PDB

BioLiP

PDB CCD ID:

X55

Number of entries in BioLiP:

Chemical formula:

C17 H16 Br N O3 S

InChI:

InChI=1S/C17H16BrNO3S/c1-22-15-7-12(13(18)8-14(15)20)17-19(16(21)10-23-17)9-11-5-3-2-4-6-11/h2-8,17,20H,9-10H2,1H3/t17-/m1/s1

InChIKey:

IHRIZEYEEMHXFS-QGZVFWFLSA-N

SMILES:

Software	SMILES
ACDLabs 11.02	O=C2N(Cc1ccccc1)C(SC2)c3cc(OC)c(O)cc3Br
OpenEye OEToolkits 1.7.0	COc1cc(c(cc1O)Br)C2N(C(=O)CS2)Cc3ccccc3
CACTVS 3.352	COc1cc([C@H]2SCC(=O)N2Cc3ccccc3)c(Br)cc1O
OpenEye OEToolkits 1.7.0	COc1cc(c(cc1O)Br)[C@@H]2N(C(=O)CS2)Cc3ccccc3
CACTVS 3.352	COc1cc([CH]2SCC(=O)N2Cc3ccccc3)c(Br)cc1O

Name:

(2R)-3-benzyl-2-(2-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidin-4-one

ZINC:

ZINC000039310179

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).