BioLiP

PDB

BioLiP

PDB CCD ID:

5VY

Number of entries in BioLiP:

Chemical formula:

C26 H35 N7 O2 S

InChI:

InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-23(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-22(17-21)31-36(34,35)26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)

InChIKey:

ZFVWPEWZIRRFOU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2
OpenEye OEToolkits 2.0.4	Cc1cnc(nc1Nc2cccc(c2)NS(=O)(=O)C(C)(C)C)Nc3ccc(cc3)N4CCN(CC4)C

Name:

2-methyl-~{N}-[3-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide

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).