BioLiP

PDB

BioLiP

PDB CCD ID:

JTR

Number of entries in BioLiP:

Chemical formula:

C19 H21 N5 O3 S

InChI:

InChI=1S/C19H21N5O3S/c1-13(2)28(25,26)17-11-7-5-9-15(17)23-19-21-12-20-18(24-19)22-14-8-4-6-10-16(14)27-3/h4-13H,1-3H3,(H2,20,21,22,23,24)

InChIKey:

RASVMLMJDOZGLG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3ccccc3OC
CACTVS 3.385	COc1ccccc1Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2

Name:

~{N}2-(2-methoxyphenyl)-~{N}4-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine

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).