BioLiP

PDB

BioLiP

PDB CCD ID:

752

Number of entries in BioLiP:

Chemical formula:

C18 H13 N5 O3 S2

InChI:

InChI=1S/C18H13N5O3S2/c24-14(20-17-19-12-7-3-4-8-13(12)28-17)9-27-18-21-15(22-23-18)10-5-1-2-6-11(10)16(25)26/h1-8H,9H2,(H,25,26)(H,19,20,24)(H,21,22,23)

InChIKey:

XDAKTDQGVCHONK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	c1ccc(c(c1)c2[nH]c(nn2)SCC(=O)Nc3nc4ccccc4s3)C(=O)O
CACTVS 3.385	OC(=O)c1ccccc1c2[nH]c(SCC(=O)Nc3sc4ccccc4n3)nn2

Name:

2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-ethyl]sulfanyl-4~{H}-1,2,4-triazol-3-yl]benzoic acid

ChEMBL:

CHEMBL3577963

ZINC:

ZINC000473124789

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).