BioLiP

PDB

BioLiP

PDB CCD ID:

A1L7Q

Number of entries in BioLiP:

Chemical formula:

C27 H22 F3 N5 O2

InChI:

InChI=1S/C27H22F3N5O2/c1-16-8-20(13-32-12-16)35-26(36)21(9-17-10-22(28)24(30)23(29)11-17)25(34(7-6-31)27(35)37)33-14-18-4-2-3-5-19(18)15-33/h2-6,8,10-13,31H,7,9,14-15H2,1H3/b31-6-

InChIKey:

XJHRRUKAUCQCNU-SVRKQYBGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C\CN1C(=C(C(=O)N(C1=O)c2cc(cnc2)C)Cc3cc(c(c(c3)F)F)F)N4Cc5ccccc5C4
OpenEye OEToolkits 2.0.7	Cc1cc(cnc1)N2C(=O)C(=C(N(C2=O)CC=N)N3Cc4ccccc4C3)Cc5cc(c(c(c5)F)F)F
CACTVS 3.385	Cc1cncc(c1)N2C(=O)N(CC=N)C(=C(Cc3cc(F)c(F)c(F)c3)C2=O)N4Cc5ccccc5C4

Name:

1-(2-azanylideneethyl)-6-(1,3-dihydroisoindol-2-yl)-3-(5-methylpyridin-3-yl)-5-[[3,4,5-tris(fluoranyl)phenyl]methyl]pyrimidine-2,4-dione

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).