BioLiP

PDB

BioLiP

PDB CCD ID:

J9I

Number of entries in BioLiP:

Chemical formula:

C26 H29 N7 S

InChI:

InChI=1S/C26H29N7S/c1-18-3-6-21(20-7-4-19(5-8-20)16-33-13-11-32(2)12-14-33)15-22(18)29-26-30-23(17-34-26)25-28-10-9-24(27)31-25/h3-10,15,17H,11-14,16H2,1-2H3,(H,29,30)(H2,27,28,31)

InChIKey:

NXMIBBNDQZPGDZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1Nc2nc(cs2)c3nccc(n3)N)c4ccc(cc4)CN5CCN(CC5)C
CACTVS 3.385	CN1CCN(CC1)Cc2ccc(cc2)c3ccc(C)c(Nc4scc(n4)c5nccc(N)n5)c3

Name:

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