BioLiP

PDB

BioLiP

PDB CCD ID:

A1D87

Number of entries in BioLiP:

Chemical formula:

C25 H22 Cl F3 N8 O2

InChI:

InChI=1S/C25H22ClF3N8O2/c1-13(2)37-10-15-5-21(16(26)6-20(15)32-37)31-23-8-24(38)36(11-22-30-12-34(3)33-22)25(39)35(23)9-14-4-18(28)19(29)7-17(14)27/h4-8,10,12-13,31H,9,11H2,1-3H3

InChIKey:

JGYXSDVCSGOBIX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)n1cc2cc(c(cc2n1)Cl)NC3=CC(=O)N(C(=O)N3Cc4cc(c(cc4F)F)F)Cc5ncn(n5)C
CACTVS 3.385	CC(C)n1cc2cc(NC3=CC(=O)N(Cc4ncn(C)n4)C(=O)N3Cc5cc(F)c(F)cc5F)c(Cl)cc2n1

Name:

6-[(6-chloranyl-2-propan-2-yl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-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).