BioLiP

PDB

BioLiP

PDB CCD ID:

U8R

Number of entries in BioLiP:

Chemical formula:

C16 H13 F2 N3 O2

InChI:

InChI=1S/C16H13F2N3O2/c17-16(18)23-11-5-3-10(4-6-11)21-13(22)8-7-12-15(21)14(20-19-12)9-1-2-9/h3-9,16H,1-2H2,(H,19,20)

InChIKey:

DBMHKPKFMPEIGT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1N2c3c(n[nH]c3C4CC4)C=CC2=O)OC(F)F
CACTVS 3.385	FC(F)Oc1ccc(cc1)N2C(=O)C=Cc3n[nH]c(C4CC4)c23

Name:

4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-2~{H}-pyrazolo[4,3-b]pyridin-5-one

ChEMBL:

CHEMBL5563282

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).