BioLiP

PDB

BioLiP

PDB CCD ID:

C69

Number of entries in BioLiP:

Chemical formula:

C17 H16 Br N O3 S

InChI:

InChI=1S/C17H16BrNO3S/c1-21-13-6-7-14(15(9-13)22-2)19-16(20)10-23-17(19)11-4-3-5-12(18)8-11/h3-9,17H,10H2,1-2H3/t17-/m0/s1

InChIKey:

MVWNPZYLNLATCH-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	COc1ccc(c(c1)OC)N2C(SCC2=O)c3cccc(c3)Br
CACTVS 3.370	COc1ccc(N2[CH](SCC2=O)c3cccc(Br)c3)c(OC)c1
OpenEye OEToolkits 1.7.6	COc1ccc(c(c1)OC)N2[C@@H](SCC2=O)c3cccc(c3)Br
CACTVS 3.370	COc1ccc(N2[C@@H](SCC2=O)c3cccc(Br)c3)c(OC)c1
ACDLabs 12.01	O=C2N(c1c(OC)cc(OC)cc1)C(SC2)c3cccc(Br)c3

Name:

(2S)-2-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-1,3-thiazolidin-4-one

ZINC:

ZINC000002949542

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).