BioLiP

PDB

BioLiP

PDB CCD ID:

A1B9F

Number of entries in BioLiP:

Chemical formula:

C16 H13 F N4 O

InChI:

InChI=1S/C16H13FN4O/c17-11-4-13(14-8-19-21-15(14)5-11)16(22)20-12-2-1-9-6-18-7-10(9)3-12/h1-5,8,18H,6-7H2,(H,19,21)(H,20,22)

InChIKey:

UHVFGIOFMTYLJX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1NC(=O)c3cc(cc4c3cn[nH]4)F)CNC2
CACTVS 3.385	Fc1cc2[nH]ncc2c(c1)C(=O)Nc3ccc4CNCc4c3
ACDLabs 14.52	O=C(Nc1cc2CNCc2cc1)c1cc(F)cc2[NH]ncc12

Name:

N-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-1H-indazole-4-carboxamide

ChEMBL:

CHEMBL5598786

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).