BioLiP

PDB

BioLiP

PDB CCD ID:

A1D95

Number of entries in BioLiP:

Chemical formula:

C22 H22 F N5 O2

InChI:

InChI=1S/C22H22FN5O2/c1-12-19(13(2)28(3)27-12)18-7-15(30-10-14-8-29-9-14)6-17(20(18)23)16-4-5-24-22-21(16)25-11-26-22/h4-7,11,14H,8-10H2,1-3H3,(H,24,25,26)

InChIKey:

JUMXBRHFDXULAH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(n(n1)C)C)c2cc(cc(c2F)c3ccnc4c3[nH]cn4)OCC5COC5
CACTVS 3.385	Cn1nc(C)c(c1C)c2cc(OCC3COC3)cc(c2F)c4ccnc5nc[nH]c45

Name:

7-[2-fluoranyl-5-(oxetan-3-ylmethoxy)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1~{H}-imidazo[4,5-b]pyridine

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).