BioLiP

PDB

BioLiP

PDB CCD ID:

81Y

Number of entries in BioLiP:

Chemical formula:

C19 H22 N4 O2

InChI:

InChI=1S/C19H22N4O2/c1-13(2)25-15-3-4-17-16(12-15)19(22-21-17)14-5-6-20-18(11-14)23-7-9-24-10-8-23/h3-6,11-13H,7-10H2,1-2H3,(H,21,22)

InChIKey:

BGTSLFFCVKEYPT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)Oc1ccc2[nH]nc(c3ccnc(c3)N4CCOCC4)c2c1
ACDLabs 12.01	CC(C)Oc1cc2c(cc1)nnc2c3ccnc(c3)N4CCOCC4
OpenEye OEToolkits 2.0.6	CC(C)Oc1ccc2c(c1)c(n[nH]2)c3ccnc(c3)N4CCOCC4

Name:

3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole;
MLi-2

ChEMBL:

CHEMBL4100904

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).