BioLiP

PDB

BioLiP

PDB CCD ID:

JRU

Number of entries in BioLiP:

Chemical formula:

C21 H23 N5 O5 S

InChI:

InChI=1S/C21H23N5O5S/c1-13(2)32(28,29)18-8-6-5-7-15(18)24-20-22-12-23-21(26-20)25-16-11-14(19(27)31-4)9-10-17(16)30-3/h5-13H,1-4H3,(H2,22,23,24,25,26)

InChIKey:

WOTRNTLJTKFKBA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3cc(ccc3OC)C(=O)OC
CACTVS 3.385	COC(=O)c1ccc(OC)c(Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2)c1

Name:

methyl 4-methoxy-3-[[4-[(2-propan-2-ylsulfonylphenyl)amino]-1,3,5-triazin-2-yl]amino]benzoate

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).