BioLiP

PDB

BioLiP

PDB CCD ID:

A1B8Q

Number of entries in BioLiP:

Chemical formula:

C15 H12 F N5 O

InChI:

InChI=1S/C15H12FN5O/c16-10-4-12(14-13(5-10)19-21-20-14)15(22)18-11-2-1-8-6-17-7-9(8)3-11/h1-5,17H,6-7H2,(H,18,22)(H,19,20,21)

InChIKey:

DHEAQALHKCHLOS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1cc2[nH]nnc2c(c1)C(=O)Nc3ccc4CNCc4c3
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1NC(=O)c3cc(cc4c3nn[nH]4)F)CNC2
ACDLabs 14.52	O=C(Nc1cc2CNCc2cc1)c1cc(F)cc2[NH]nnc12

Name:

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

ChEMBL:

CHEMBL5598705

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).