BioLiP

PDB

BioLiP

PDB CCD ID:

0JQ

Number of entries in BioLiP:

Chemical formula:

C24 H30 N4 O3

InChI:

InChI=1S/C24H30N4O3/c1-15-10-16(13-25-23(15)28-8-6-17(7-9-28)24(2,3)29)19-14-26-27-20-12-22(31-5)21(30-4)11-18(19)20/h10-14,17,29H,6-9H2,1-5H3

InChIKey:

PPAWFHDEPAUENY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n3cc(c1c2cc(OC)c(OC)cc2nnc1)cc(c3N4CCC(CC4)C(O)(C)C)C
OpenEye OEToolkits 1.7.6	Cc1cc(cnc1N2CCC(CC2)C(C)(C)O)c3cnnc4c3cc(c(c4)OC)OC
CACTVS 3.370	COc1cc2nncc(c3cnc(N4CCC(CC4)C(C)(C)O)c(C)c3)c2cc1OC

Name:

2-{1-[5-(6,7-dimethoxycinnolin-4-yl)-3-methylpyridin-2-yl]piperidin-4-yl}propan-2-ol

ChEMBL:

CHEMBL1956250

ZINC:

ZINC000059050114

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).