BioLiP

PDB

BioLiP

PDB CCD ID:

6TD

Number of entries in BioLiP:

Chemical formula:

C19 H15 N5 O S

InChI:

InChI=1S/C19H15N5OS/c1-25-14-8-6-12(7-9-14)10-17-21-22-19-24(17)23-18(26-19)16-11-13-4-2-3-5-15(13)20-16/h2-9,11,20H,10H2,1H3

InChIKey:

ZXLRTUDCUYHDLP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	COc1ccc(cc1)Cc2nnc3n2nc(s3)c4cc5ccccc5[nH]4
ACDLabs 12.01	n1nc3sc(nn3c1Cc2ccc(OC)cc2)c5cc4ccccc4n5
CACTVS 3.385	COc1ccc(Cc2nnc3sc(nn23)c4[nH]c5ccccc5c4)cc1

Name:

2-[3-(4-methoxybenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-indole;
6-(1H-indol-2-yl)-3-(4-methoxybenzyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

ChEMBL:

CHEMBL4165354

ZINC:

ZINC000009530824

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).