BioLiP

PDB

BioLiP

PDB CCD ID:

A1ASU

Number of entries in BioLiP:

Chemical formula:

C19 H16 N4 O S

InChI:

InChI=1S/C19H16N4OS/c1-13-21-18(12-25-13)14-3-7-16(8-4-14)23-19(11-20-22-23)15-5-9-17(24-2)10-6-15/h3-12H,1-2H3

InChIKey:

RMUUJAGEOBVVMZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nc(cs1)c2ccc(cc2)n3c(cnn3)c4ccc(cc4)OC
CACTVS 3.385	COc1ccc(cc1)c2cnnn2c3ccc(cc3)c4csc(C)n4
ACDLabs 12.01	Cc1nc(cs1)c1ccc(cc1)n1nncc1c1ccc(OC)cc1

Name:

5-(4-methoxyphenyl)-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1H-1,2,3-triazole

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).