BioLiP

PDB

BioLiP

PDB CCD ID:

507

Number of entries in BioLiP:

Chemical formula:

C19 H20 N4 O2

InChI:

InChI=1S/C19H20N4O2/c1-13(24)14-3-2-4-15(11-14)17-12-20-19-6-5-18(22-23(17)19)21-16-7-9-25-10-8-16/h2-6,11-12,16H,7-10H2,1H3,(H,21,22)

InChIKey:

DTUZIVBPPQTBFT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(=O)c1cccc(c1)c2cnc3ccc(NC4CCOCC4)nn23
ACDLabs 12.01	O=C(c1cccc(c1)c2cnc3ccc(nn23)NC4CCOCC4)C
OpenEye OEToolkits 1.7.0	CC(=O)c1cccc(c1)c2cnc3n2nc(cc3)NC4CCOCC4

Name:

1-{3-[6-(tetrahydro-2H-pyran-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl}ethanone

ZINC:

ZINC000033943544

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).