BioLiP

PDB

BioLiP

PDB CCD ID:

GN8

Number of entries in BioLiP:

Chemical formula:

C17 H12 N2 O4 S2

InChI:

InChI=1S/C17H12N2O4S2/c20-15-12(7-4-8-13(15)19(22)23)9-14-16(21)18(17(24)25-14)10-11-5-2-1-3-6-11/h1-9,20H,10H2/b14-9-

InChIKey:

ZTWBCEZQPRYIGY-ZROIWOOFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CN2C(=O)/C(=C/c3cccc(c3O)[N+](=O)[O-])/SC2=S
CACTVS 3.341	Oc1c(cccc1[N+]([O-])=O)C=C2SC(=S)N(Cc3ccccc3)C2=O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CN2C(=O)C(=Cc3cccc(c3O)[N+](=O)[O-])SC2=S
ACDLabs 10.04	S=C1S/C(C(=O)N1Cc2ccccc2)=C\c3cccc([N+]([O-])=O)c3O
CACTVS 3.341	Oc1c(cccc1[N+]([O-])=O)/C=C/2SC(=S)N(Cc3ccccc3)C/2=O

Name:

(Z)-3-BENZYL-5-(2-HYDROXY-3-NITROBENZYLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE

DrugBank:

DB07838

ZINC:

ZINC000016479722

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).