BioLiP

PDB

BioLiP

PDB CCD ID:

TZ1

Number of entries in BioLiP:

Chemical formula:

C16 H9 Cl N4 O S3

InChI:

InChI=1S/C16H9ClN4OS3/c17-9-3-4-10-11(8-9)18-6-5-12(10)24-16-21-20-15(25-16)19-14(22)13-2-1-7-23-13/h1-8H,(H,19,20,22)

InChIKey:

KWDHWMGDHBBJIA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc(sc1)C(=O)Nc2nnc(s2)Sc3ccnc4c3ccc(c4)Cl
ACDLabs 12.01	Clc4ccc3c(Sc1nnc(s1)NC(=O)c2sccc2)ccnc3c4
CACTVS 3.370	Clc1ccc2c(Sc3sc(NC(=O)c4sccc4)nn3)ccnc2c1

Name:

N-{5-[(7-chloroquinolin-4-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}thiophene-2-carboxamide

ZINC:

ZINC000001043169

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).