BioLiP

PDB

BioLiP

PDB CCD ID:

17J

Number of entries in BioLiP:

Chemical formula:

C18 H18 N6 O S

InChI:

InChI=1S/C18H18N6OS/c25-17(20-15-7-4-8-19-13-15)23-9-11-24(12-10-23)18-21-16(22-26-18)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,20,25)

InChIKey:

RCAFZHFLIBYWGO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)c2nc(sn2)N3CCN(CC3)C(=O)Nc4cccnc4
CACTVS 3.370	O=C(Nc1cccnc1)N2CCN(CC2)c3snc(n3)c4ccccc4
ACDLabs 12.01	O=C(Nc1cccnc1)N4CCN(c2nc(ns2)c3ccccc3)CC4

Name:

4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-(pyridin-3-yl)piperazine-1-carboxamide

ChEMBL:

CHEMBL513553

ZINC:

ZINC000035791852

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).