BioLiP

PDB

BioLiP

PDB CCD ID:

A1MA2

Number of entries in BioLiP:

Chemical formula:

C26 H17 Cl F3 N7 O3

InChI:

InChI=1S/C26H17ClF3N7O3/c1-34-12-32-21(33-34)11-37-25(39)22-20(36(26(37)40)10-14-6-17(28)23(30)18(29)7-14)8-19(35(2)24(22)38)15-5-13(9-31)3-4-16(15)27/h3-8,12H,10-11H2,1-2H3

InChIKey:

UWQHWINGZYIYQY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1cnc(n1)CN2C(=O)C3=C(C=C(N(C3=O)C)c4cc(ccc4Cl)C#N)N(C2=O)Cc5cc(c(c(c5)F)F)F
CACTVS 3.385	Cn1cnc(CN2C(=O)N(Cc3cc(F)c(F)c(F)c3)C4=C(C(=O)N(C)C(=C4)c5cc(ccc5Cl)C#N)C2=O)n1

Name:

4-chloranyl-3-[6-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4,5-tris(oxidanylidene)-1-[[3,4,5-tris(fluoranyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-7-yl]benzenecarbonitrile

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).