BioLiP

PDB

BioLiP

PDB CCD ID:

A1LZX

Number of entries in BioLiP:

Chemical formula:

C22 H26 F N3 O3

InChI:

InChI=1S/C22H26FN3O3/c1-4-14(5-2)20-19-18(22(27)28)13-16(11-12-29-6-3)24-21(19)26(25-20)17-9-7-15(23)8-10-17/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,27,28)

InChIKey:

WSSRYAYZCMEODB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOCCc1cc(C(O)=O)c2c(nn(c3ccc(F)cc3)c2n1)C(CC)CC
OpenEye OEToolkits 2.0.7	CCC(CC)c1c2c(cc(nc2n(n1)c3ccc(cc3)F)CCOCC)C(=O)O

Name:

6-(2-ethoxyethyl)-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid

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).