BioLiP

PDB

BioLiP

PDB CCD ID:

JCM

Number of entries in BioLiP:

Chemical formula:

C30 H37 N7 S

InChI:

InChI=1S/C30H37N7S/c1-4-14-37(30-33-26(21-38-30)29-32-13-11-28(31)34-29)27-20-25(8-5-22(27)2)24-9-6-23(7-10-24)12-15-36-18-16-35(3)17-19-36/h5-11,13,20-21H,4,12,14-19H2,1-3H3,(H2,31,32,34)

InChIKey:

QNERPEQPKFYEGH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCN(c1cc(ccc1C)c2ccc(cc2)CCN3CCN(CC3)C)c4nc(cs4)c5nccc(n5)N
CACTVS 3.385	CCCN(c1scc(n1)c2nccc(N)n2)c3cc(ccc3C)c4ccc(CCN5CCN(C)CC5)cc4

Name:

4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]-N-propyl-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).