BioLiP

PDB

BioLiP

PDB CCD ID:

Y6N

Number of entries in BioLiP:

Chemical formula:

C15 H16 N4 O2 S

InChI:

InChI=1S/C15H16N4O2S/c1-8-16-11-6-12(10(9-3-4-9)5-13(11)22-8)21-7-14-17-18-15(20)19(14)2/h5-6,9H,3-4,7H2,1-2H3,(H,18,20)

InChIKey:

WLSMQRKHZPITKA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)NN=C1COc2cc3nc(C)sc3cc2C4CC4
OpenEye OEToolkits 2.0.7	Cc1nc2cc(c(cc2s1)C3CC3)OCC4=NNC(=O)N4C
ACDLabs 12.01	O=C1NN=C(COc2cc3nc(C)sc3cc2C2CC2)N1C

Name:

5-{[(6-cyclopropyl-2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

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).