BioLiP

PDB

BioLiP

PDB CCD ID:

N8N

Number of entries in BioLiP:

Chemical formula:

C14 H11 Cl N2 O S

InChI:

InChI=1S/C14H11ClN2OS/c15-10-4-3-5-11(8-10)17-13(18)9-19-14(17)12-6-1-2-7-16-12/h1-8,14H,9H2/t14-/m0/s1

InChIKey:

XBARGMZJUZLYLI-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cccc(c1)N2[CH](SCC2=O)c3ccccn3
ACDLabs 12.01	O=C2N(c1cc(Cl)ccc1)C(SC2)c3ncccc3
CACTVS 3.385	Clc1cccc(c1)N2[C@@H](SCC2=O)c3ccccn3
OpenEye OEToolkits 1.7.6	c1ccnc(c1)[C@H]2N(C(=O)CS2)c3cccc(c3)Cl
OpenEye OEToolkits 1.7.6	c1ccnc(c1)C2N(C(=O)CS2)c3cccc(c3)Cl

Name:

(2S)-3-(3-chlorophenyl)-2-(pyridin-2-yl)-1,3-thiazolidin-4-one

ZINC:

ZINC000000431391

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).