BioLiP

PDB

BioLiP

PDB CCD ID:

A1EGS

Number of entries in BioLiP:

Chemical formula:

C31 H20 Cl2 F2 N8 O3

InChI:

InChI=1S/C31H20Cl2F2N8O3/c1-16-5-20(13-37-12-16)43-30(44)39-29(38-27-7-18-14-41(2)40-26(18)9-23(27)33)42(31(43)45)15-19-6-22(32)25(35)10-28(19)46-21-4-3-17(11-36)24(34)8-21/h3-10,12-14H,15H2,1-2H3,(H,38,39,44)

InChIKey:

FGMKUUZUTFIXCA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(cnc1)N2C(=O)NC(=Nc3cc4cn(nc4cc3Cl)C)N(C2=O)Cc5cc(c(cc5Oc6ccc(c(c6)F)C#N)F)Cl
CACTVS 3.385	Cn1cc2cc(N=C3NC(=O)N(C(=O)N3Cc4cc(Cl)c(F)cc4Oc5ccc(C#N)c(F)c5)c6cncc(C)c6)c(Cl)cc2n1
OpenEye OEToolkits 2.0.7	Cc1cc(cnc1)N2C(=O)N/C(=N\c3cc4cn(nc4cc3Cl)C)/N(C2=O)Cc5cc(c(cc5Oc6ccc(c(c6)F)C#N)F)Cl

Name:

4-[4-chloranyl-2-[[(6E)-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-(5-methylpyridin-3-yl)-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-5-fluoranyl-phenoxy]-2-fluoranyl-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).