BioLiP

PDB

BioLiP

PDB CCD ID:

J6M

Number of entries in BioLiP:

Chemical formula:

C28 H34 N8 O2 S2

InChI:

InChI=1S/C28H34N8O2S2/c1-4-11-36(28-31-23(18-39-28)27-32-25(29)17-26(30)33-27)24-16-21(6-5-19(24)2)20-7-9-22(10-8-20)40(37,38)35-14-12-34(3)13-15-35/h5-10,16-18H,4,11-15H2,1-3H3,(H4,29,30,32,33)

InChIKey:

RGXHYCWMXZHIKK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCN(c1cc(ccc1C)c2ccc(cc2)S(=O)(=O)N3CCN(CC3)C)c4nc(cs4)c5nc(cc(n5)N)N
CACTVS 3.385	CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(cc4)[S](=O)(=O)N5CCN(C)CC5

Name:

2-[2-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-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).