BioLiP

PDB

BioLiP

PDB CCD ID:

J29

Number of entries in BioLiP:

Chemical formula:

C27 H33 N9 O2 S2

InChI:

InChI=1S/C27H33N9O2S2/c1-4-9-36(27-31-21(17-39-27)26-32-23(28)15-24(29)33-26)22-14-19(6-5-18(22)2)20-7-8-25(30-16-20)40(37,38)35-12-10-34(3)11-13-35/h5-8,14-17H,4,9-13H2,1-3H3,(H4,28,29,32,33)

InChIKey:

WXVZNWFMZFRCCK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCN(c1cc(ccc1C)c2ccc(nc2)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(nc4)[S](=O)(=O)N5CCN(C)CC5

Name:

2-[2-[[2-methyl-5-[6-(4-methylpiperazin-1-yl)sulfonylpyridin-3-yl]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).