BioLiP

PDB

BioLiP

PDB CCD ID:

C1L

Number of entries in BioLiP:

Chemical formula:

C18 H22 N4 O2

InChI:

InChI=1S/C18H22N4O2/c1-11-8-13(23-3)9-14-15(10-22-4-6-24-7-5-22)16-12(2)20-21-18(16)19-17(11)14/h8-9H,4-7,10H2,1-3H3,(H,19,20,21)

InChIKey:

UBGXXNXAPLUDQK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COc1cc(C)c2nc3[nH]nc(C)c3c(CN4CCOCC4)c2c1
OpenEye OEToolkits 1.7.6	Cc1cc(cc2c1nc3c(c2CN4CCOCC4)c(n[nH]3)C)OC
ACDLabs 12.01	O(c2cc1c(c3c(nc1c(c2)C)nnc3C)CN4CCOCC4)C

Name:

6-methoxy-3,8-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrazolo[3,4-b]quinoline

ChEMBL:

CHEMBL1939914

ZINC:

ZINC000073240514

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).