BioLiP

PDB

BioLiP

PDB CCD ID:

J98

Number of entries in BioLiP:

Chemical formula:

C29 H33 F3 N8 O2 S2

InChI:

InChI=1S/C29H33F3N8O2S2/c1-4-9-40(28-35-23(17-43-28)27-36-25(33)16-26(34)37-27)24-14-19(6-5-18(24)2)21-8-7-20(15-22(21)29(30,31)32)44(41,42)39-12-10-38(3)11-13-39/h5-8,14-17H,4,9-13H2,1-3H3,(H4,33,34,36,37)

InChIKey:

MBWMCTDCERPQCK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(cc4C(F)(F)F)[S](=O)(=O)N5CCN(C)CC5
OpenEye OEToolkits 2.0.7	CCCN(c1cc(ccc1C)c2ccc(cc2C(F)(F)F)S(=O)(=O)N3CCN(CC3)C)c4nc(cs4)c5nc(cc(n5)N)N

Name:

2-[2-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]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).