BioLiP

PDB

BioLiP

PDB CCD ID:

JAQ

Number of entries in BioLiP:

Chemical formula:

C27 H31 N7 S

InChI:

InChI=1S/C27H31N7S/c1-19-3-6-22(21-7-4-20(5-8-21)10-12-34-15-13-33(2)14-16-34)17-23(19)30-27-31-24(18-35-27)26-29-11-9-25(28)32-26/h3-9,11,17-18H,10,12-16H2,1-2H3,(H,30,31)(H2,28,29,32)

InChIKey:

YEHUGDAOBVLFAB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCN(CC1)CCc2ccc(cc2)c3ccc(C)c(Nc4scc(n4)c5nccc(N)n5)c3
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1Nc2nc(cs2)c3nccc(n3)N)c4ccc(cc4)CCN5CCN(CC5)C

Name:

4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]-1,3-thiazol-2-amine

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).