BioLiP

PDB

BioLiP

PDB CCD ID:

NDK

Number of entries in BioLiP:

Chemical formula:

C19 H21 F N6 O

InChI:

InChI=1S/C19H21FN6O/c1-13(2)19-16(20)9-14(12-22-19)10-18(27)26-7-5-25(6-8-26)17-4-3-15(11-21)23-24-17/h3-4,9,12-13H,5-8,10H2,1-2H3

InChIKey:

KVGVKTZXYYUWKQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Cc1cc(F)c(nc1)C(C)C)N1CCN(CC1)c1ccc(C#N)nn1
CACTVS 3.385	CC(C)c1ncc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1F
OpenEye OEToolkits 2.0.7	CC(C)c1c(cc(cn1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)F

Name:

6-(4-{[5-fluoro-6-(propan-2-yl)pyridin-3-yl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile

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).