BioLiP

PDB

BioLiP

PDB CCD ID:

NZE

Number of entries in BioLiP:

Chemical formula:

C21 H22 F N5 O

InChI:

InChI=1S/C21H22FN5O/c1-26(2)13-20-18-11-15(3-6-19(18)24-25-20)17-5-4-16(22)12-21(17)28-10-9-27-8-7-23-14-27/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,24,25)

InChIKey:

YRWJVRAKMIULHA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)Cc1c2cc(ccc2[nH]n1)c3ccc(cc3OCCn4ccnc4)F
CACTVS 3.385	CN(C)Cc1n[nH]c2ccc(cc12)c3ccc(F)cc3OCCn4ccnc4

Name:

[(5-{4-fluoro-2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}-1H-indazol-3-yl)methyl]dimethylamine;
1-[5-[4-fluoranyl-2-(2-imidazol-1-ylethoxy)phenyl]-1~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine

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).