SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C20 H16 F N3 O4 S2

InChI:

InChI=1S/C20H16FN3O4S2/c1-26-15-7-13-17(8-16(15)27-2)30-20(23-13)24-19(25)14-10-29-18(22-14)9-28-12-5-3-11(21)4-6-12/h3-8,10H,9H2,1-2H3,(H,23,24,25)

InChIKey:

PCKXVDUIUFNAJD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc2sc(NC(=O)c3csc(COc4ccc(F)cc4)n3)nc2cc1OC
OpenEye OEToolkits 2.0.7	COc1cc2c(cc1OC)sc(n2)NC(=O)c3csc(n3)COc4ccc(cc4)F

Name:

~{N}-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[(4-fluoranylphenoxy)methyl]-1,3-thiazole-4-carboxamide

ChEMBL:

ZINC:

ZINC000013011838

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).