BioLiP

PDB

BioLiP

PDB CCD ID:

34O

Number of entries in BioLiP:

Chemical formula:

C17 H13 F N2 O4 S

InChI:

InChI=1S/C17H13FN2O4S/c1-21-13-4-2-10(6-12(13)18)8-25-17-20-19-16(24-17)11-3-5-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3

InChIKey:

TUTZKAQTSPMEBI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1ccc(CSc2oc(nn2)c3ccc4OCOc4c3)cc1F
ACDLabs 10.04	Fc1c(OC)ccc(c1)CSc2nnc(o2)c3ccc4OCOc4c3
OpenEye OEToolkits 1.5.0	COc1ccc(cc1F)CSc2nnc(o2)c3ccc4c(c3)OCO4

Name:

2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole

ChEMBL:

CHEMBL456218

DrugBank:

DB07014

ZINC:

ZINC000002618029

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).