BioLiP

PDB

BioLiP

PDB CCD ID:

8EC

Number of entries in BioLiP:

Chemical formula:

C15 H13 F N4 O S

InChI:

InChI=1S/C15H13FN4OS/c16-8-4-9(14(17)21)13-10(5-8)19-15(20-13)11-3-7-1-2-18-6-12(7)22-11/h3-5,18H,1-2,6H2,(H2,17,21)(H,19,20)

InChIKey:

DAIMOGAYMHVUBZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1c(cc2c(c1C(=O)N)nc([nH]2)c3cc4c(s3)CNCC4)F
CACTVS 3.385	NC(=O)c1cc(F)cc2[nH]c(nc12)c3sc4CNCCc4c3

Name:

6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide

ChEMBL:

CHEMBL4290904

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).