BioLiP

PDB

BioLiP

PDB CCD ID:

IUD

Number of entries in BioLiP:

Chemical formula:

C27 H22 F2 N4 O

InChI:

InChI=1S/C27H22F2N4O/c28-19-10-18(11-20(29)13-19)24-15-32-25-5-4-16(22-3-1-2-17(14-30)27(22)34)12-23(25)26(24)33-8-6-21(31)7-9-33/h1-5,10-13,15,21,34H,6-9,31H2

InChIKey:

GHILNKWBALQPDP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)c2ccc3c(c2)c(c(cn3)c4cc(cc(c4)F)F)N5CCC(CC5)N)O)C#N
CACTVS 3.385	NC1CCN(CC1)c2c(cnc3ccc(cc23)c4cccc(C#N)c4O)c5cc(F)cc(F)c5

Name:

Paltusotine;
3-[4-(4-azanylpiperidin-1-yl)-3-[3,5-bis(fluoranyl)phenyl]quinolin-6-yl]-2-oxidanyl-benzenecarbonitrile

ChEMBL:

CHEMBL5267842

DrugBank:

DB16277

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).