BioLiP

PDB

BioLiP

PDB CCD ID:

SJL

Number of entries in BioLiP:

Chemical formula:

C24 H24 F2 N6 O

InChI:

InChI=1S/C24H24F2N6O/c1-14-6-5-7-21(30-14)18-12-19(25)16(11-20(18)26)17-10-15-13-29-24(28-2)31-22(15)32(23(17)33)9-4-3-8-27/h5-7,10-13H,3-4,8-9,27H2,1-2H3,(H,28,29,31)

InChIKey:

NELFAFAXIZFQJB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3cc(F)c(cc3F)c4cccc(C)n4
OpenEye OEToolkits 2.0.7	Cc1cccc(n1)c2cc(c(cc2F)C3=Cc4cnc(nc4N(C3=O)CCCCN)NC)F

Name:

8-(4-azanylbutyl)-6-[2,5-bis(fluoranyl)-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

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).