BioLiP

PDB

BioLiP

PDB CCD ID:

O3Y

Number of entries in BioLiP:

Chemical formula:

C24 H20 Cl N3 O2

InChI:

InChI=1S/C24H20ClN3O2/c1-24(2)12-17-20(18(29)13-24)19(15-10-6-7-11-16(15)25)21-22(26-17)27-28(23(21)30)14-8-4-3-5-9-14/h3-11,30H,12-13H2,1-2H3

InChIKey:

RZRIAROHONSNNR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(Cc2c(c(c3c(n2)nn(c3O)c4ccccc4)c5ccccc5Cl)C(=O)C1)C
ACDLabs 12.01	c24nc1CC(C)(C)CC(c1c(c2c(n(c3ccccc3)n4)O)c5c(Cl)cccc5)=O
CACTVS 3.385	CC1(C)CC(=O)c2c(C1)nc3nn(c(O)c3c2c4ccccc4Cl)c5ccccc5

Name:

4-(2-chlorophenyl)-3-hydroxy-7,7-dimethyl-2-phenyl-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one

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).