BioLiP

PDB

BioLiP

PDB CCD ID:

A1JGS

Number of entries in BioLiP:

Chemical formula:

C15 H14 F N3 O

InChI:

InChI=1S/C15H14FN3O/c16-13-4-1-5-14-12(13)6-8-19(14)15(20)18-10-11-3-2-7-17-9-11/h1-5,7,9H,6,8,10H2,(H,18,20)

InChIKey:

DGFUELLQAAIEAI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(c(c1)F)CCN2C(=O)NCc3cccnc3
CACTVS 3.385	Fc1cccc2N(CCc12)C(=O)NCc3cccnc3

Name:

4-fluoranyl-~{N}-(pyridin-3-ylmethyl)-2,3-dihydroindole-1-carboxamide

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).