BioLiP

PDB

BioLiP

PDB CCD ID:

V04

Number of entries in BioLiP:

Chemical formula:

C16 H14 F I N4 O3

InChI:

InChI=1S/C16H14FIN4O3/c17-12-7-9(18)1-3-14(12)20-15-10(16(24)22-25-6-5-23)2-4-13-11(15)8-19-21-13/h1-4,7-8,20,23H,5-6H2,(H,19,21)(H,22,24)

InChIKey:

YMRXJLXWVAGVBT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(c(cc1I)F)Nc2c(ccc3c2cn[nH]3)C(=O)NOCCO
CACTVS 3.370	OCCONC(=O)c1ccc2[nH]ncc2c1Nc3ccc(I)cc3F
ACDLabs 12.01	Ic1ccc(c(F)c1)Nc2c(ccc3c2cnn3)C(=O)NOCCO

Name:

4-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide

ChEMBL:

CHEMBL2087076

ZINC:

ZINC000084739620

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).