BioLiP

PDB

BioLiP

PDB CCD ID:

7VA

Number of entries in BioLiP:

Chemical formula:

C20 H19 N3 O4 S

InChI:

InChI=1S/C20H19N3O4S/c1-23-16-10-14(26-2)7-8-15(16)21-18(23)11-27-13-5-3-12(4-6-13)9-17-19(24)22-20(25)28-17/h3-8,10,17H,9,11H2,1-2H3,(H,22,24,25)

InChIKey:

XMSXOLDPMGMWTH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc2nc(COc3ccc(C[C@@H]4SC(=O)NC4=O)cc3)n(C)c2c1
CACTVS 3.385	COc1ccc2nc(COc3ccc(C[CH]4SC(=O)NC4=O)cc3)n(C)c2c1
OpenEye OEToolkits 2.0.6	Cn1c2cc(ccc2nc1COc3ccc(cc3)CC4C(=O)NC(=O)S4)OC
ACDLabs 12.01	c2c(CC1C(NC(S1)=O)=O)ccc(c2)OCc4nc3c(cc(cc3)OC)n4C

Name:

(5S)-5-({4-[(6-methoxy-1-methyl-1H-benzimidazol-2-yl)methoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

ChEMBL:

CHEMBL2104753

DrugBank:

DB09200

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).