BioLiP

PDB

BioLiP

PDB CCD ID:

3HT

Number of entries in BioLiP:

Chemical formula:

C16 H12 N4 O2 S

InChI:

InChI=1S/C16H12N4O2S/c1-21-12-5-3-11(4-6-12)20-9-17-13-7-2-10(8-14(13)20)15-18-19-16(23)22-15/h2-9H,1H3,(H,19,23)

InChIKey:

QBVJMUOTMRYUKR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COc1ccc(cc1)n2cnc3c2cc(cc3)C4=NNC(=S)O4
ACDLabs 10.04	S=C1OC(=NN1)c4cc2c(ncn2c3ccc(OC)cc3)cc4
CACTVS 3.341	COc1ccc(cc1)n2cnc3ccc(cc23)C4=NNC(=S)O4

Name:

5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione

ChEMBL:

CHEMBL1230134

DrugBank:

DB07058

ZINC:

ZINC000053683805

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).