BioLiP

PDB

BioLiP

PDB CCD ID:

T02

Number of entries in BioLiP:

Chemical formula:

C17 H16 Cl N3 O2

InChI:

InChI=1S/C17H16ClN3O2/c1-9(2)15-14-13(17(22)23)8-10(3)19-16(14)21(20-15)12-6-4-11(18)5-7-12/h4-9H,1-3H3,(H,22,23)

InChIKey:

LRMOBVZLNQXLBI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(c2c(nn(c2n1)c3ccc(cc3)Cl)C(C)C)C(=O)O
CACTVS 3.385	CC(C)c1nn(c2ccc(Cl)cc2)c3nc(C)cc(C(O)=O)c13

Name:

1-(4-chlorophenyl)-6-methyl-3-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid

ChEMBL:

CHEMBL4454999

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).