BioLiP

PDB

BioLiP

PDB CCD ID:

EVC

Number of entries in BioLiP:

Chemical formula:

C28 H39 N9 O4 S

InChI:

InChI=1S/C28H39N9O4S/c1-3-31-42(38,39)26-7-5-4-6-23(26)33-28-30-21-29-27(34-28)32-22-8-9-24(37-12-10-35(2)11-13-37)25(20-22)41-19-16-36-14-17-40-18-15-36/h4-9,20-21,31H,3,10-19H2,1-2H3,(H2,29,30,32,33,34)

InChIKey:

FOZHPNQPNMFWAV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCNS(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(c(c3)OCCN4CCOCC4)N5CCN(CC5)C
CACTVS 3.385	CCN[S](=O)(=O)c1ccccc1Nc2ncnc(Nc3ccc(N4CCN(C)CC4)c(OCCN5CCOCC5)c3)n2

Name:

N-ethyl-2-[[4-[[4-(4-methylpiperazin-1-yl)-3-(2-morpholin-4-ylethoxy)phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide

ChEMBL:

CHEMBL4645817

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).