BioLiP

PDB

BioLiP

PDB CCD ID:

IQM

Number of entries in BioLiP:

Chemical formula:

C17 H15 F N2 O2

InChI:

InChI=1S/C17H15FN2O2/c1-20-9-10-2-4-11(5-3-10)15-7-12-6-13(18)8-14(17(19)21)16(12)22-15/h2-8,20H,9H2,1H3,(H2,19,21)

InChIKey:

ROBJKLPZIPNAMV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNCc1ccc(cc1)c2cc3cc(cc(c3o2)C(=O)N)F
ACDLabs 12.01	NC(=O)c1cc(F)cc2cc(oc12)c1ccc(CNC)cc1
CACTVS 3.385	CNCc1ccc(cc1)c2oc3c(cc(F)cc3C(N)=O)c2

Name:

5-fluoro-2-{4-[(methylamino)methyl]phenyl}-1-benzofuran-7-carboxamide

ChEMBL:

CHEMBL4584534

DrugBank:

DB18248

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).