BioLiP

PDB

BioLiP

PDB CCD ID:

A1EGP

Number of entries in BioLiP:

Chemical formula:

C30 H21 Cl2 F2 N7 O4

InChI:

InChI=1S/C30H21Cl2F2N7O4/c1-39-14-16-8-26(23(32)10-25(16)38-39)36-28-37-29(42)41(19-9-21(44-2)13-35-12-19)30(43)40(28)15-17-7-22(31)24(34)11-27(17)45-20-5-3-18(33)4-6-20/h3-14H,15H2,1-2H3,(H,36,37,42)

InChIKey:

SUQMPBJCRZMCTG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1cc2cc(c(cc2n1)Cl)/N=C/3\NC(=O)N(C(=O)N3Cc4cc(c(cc4Oc5ccc(cc5)F)F)Cl)c6cc(cnc6)OC
CACTVS 3.385	COc1cncc(c1)N2C(=O)NC(=Nc3cc4cn(C)nc4cc3Cl)N(Cc5cc(Cl)c(F)cc5Oc6ccc(F)cc6)C2=O
OpenEye OEToolkits 2.0.7	Cn1cc2cc(c(cc2n1)Cl)N=C3NC(=O)N(C(=O)N3Cc4cc(c(cc4Oc5ccc(cc5)F)F)Cl)c6cc(cnc6)OC

Name:

(6E)-1-[[5-chloranyl-4-fluoranyl-2-(4-fluoranylphenoxy)phenyl]methyl]-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-(5-methoxypyridin-3-yl)-1,3,5-triazinane-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).