BioLiP

PDB

BioLiP

PDB CCD ID:

4F6

Number of entries in BioLiP:

Chemical formula:

C23 H18 F N5 O

InChI:

InChI=1S/C23H18FN5O/c24-19-3-1-2-18(12-19)21-15-30-11-10-28(21)23-9-8-22-26-14-20(29(22)27-23)17-6-4-16(13-25)5-7-17/h1-9,12,14,21H,10-11,15H2/t21-/m0/s1

InChIKey:

OGLFUDJJJDTBFS-NRFANRHFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(cc(c1)F)C2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#N
OpenEye OEToolkits 1.9.2	c1cc(cc(c1)F)[C@@H]2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#N
CACTVS 3.385	Fc1cccc(c1)[C@@H]2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#N
ACDLabs 12.01	c5(cc(C4N(c3ccc1n(c(cn1)c2ccc(cc2)C#N)n3)CCOC4)ccc5)F
CACTVS 3.385	Fc1cccc(c1)[CH]2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#N

Name:

4-{6-[(3R)-3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl}benzonitrile

ZINC:

ZINC000116154819

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).