BioLiP

PDB

BioLiP

PDB CCD ID:

MRK

Number of entries in BioLiP:

Chemical formula:

C14 H12 F N5 O S2

InChI:

InChI=1S/C14H12FN5OS2/c1-20-4-2-18-14(20)23-11-6-8(10(16)7-9(11)15)12(21)19-13-17-3-5-22-13/h2-7H,16H2,1H3,(H,17,19,21)

InChIKey:

YUCYMQBDBXVNCE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(c2cc(Sc1nccn1C)c(F)cc2N)Nc3nccs3
CACTVS 3.341	Cn1ccnc1Sc2cc(c(N)cc2F)C(=O)Nc3sccn3
OpenEye OEToolkits 1.5.0	Cn1ccnc1Sc2cc(c(cc2F)N)C(=O)Nc3nccs3

Name:

2-AMINO-4-FLUORO-5-[(1-METHYL-1H-IMIDAZOL-2-YL)SULFANYL]-N-(1,3-THIAZOL-2-YL)BENZAMIDE

ChEMBL:

CHEMBL608393

DrugBank:

DB08210

ZINC:

ZINC000005893340

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).