BioLiP

PDB

BioLiP

PDB CCD ID:

A1B8J

Number of entries in BioLiP:

Chemical formula:

C17 H14 F N3 O

InChI:

InChI=1S/C17H14FN3O/c18-15-7-12(5-10-3-4-20-16(10)15)17(22)21-14-2-1-11-8-19-9-13(11)6-14/h1-7,19-20H,8-9H2,(H,21,22)

InChIKey:

CFIZJVCNXZYYGZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1NC(=O)c3cc4cc[nH]c4c(c3)F)CNC2
CACTVS 3.385	Fc1cc(cc2cc[nH]c12)C(=O)Nc3ccc4CNCc4c3
ACDLabs 14.52	Fc1cc(cc2cc[NH]c21)C(=O)Nc1ccc2CNCc2c1

Name:

N-(2,3-dihydro-1H-isoindol-5-yl)-7-fluoro-1H-indole-5-carboxamide

ChEMBL:

CHEMBL5605468

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).