BioLiP

PDB

BioLiP

PDB CCD ID:

NZB

Number of entries in BioLiP:

Chemical formula:

C23 H23 F N4 O

InChI:

InChI=1S/C23H23FN4O/c1-28(2)15-22-20-12-17(5-8-21(20)26-27-22)19-7-6-18(24)13-23(19)29-11-9-16-4-3-10-25-14-16/h3-8,10,12-14H,9,11,15H2,1-2H3,(H,26,27)

InChIKey:

RNWBRNZKOWMEPZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)Cc1[nH]nc2ccc(cc12)c3ccc(F)cc3OCCc4cccnc4
OpenEye OEToolkits 2.0.7	CN(C)Cc1c2cc(ccc2n[nH]1)c3ccc(cc3OCCc4cccnc4)F

Name:

[(5-{4-fluoro-2-[2-(pyridin-3-yl)ethoxy]phenyl}-1H-indazol-3-yl)methyl]dimethylamine;
1-[5-[4-fluoranyl-2-(2-pyridin-3-ylethoxy)phenyl]-2~{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).