BioLiP

PDB

BioLiP

PDB CCD ID:

XJ4

Number of entries in BioLiP:

Chemical formula:

C26 H30 N6 O

InChI:

InChI=1S/C26H30N6O/c1-17-24(23-18(2)32-33-19(23)3)30-26(31-25(17)29-22-11-6-5-7-12-22)21-10-8-9-20(15-21)16-28-14-13-27-4/h5-12,15,27-28H,13-14,16H2,1-4H3,(H,29,30,31)

InChIKey:

DVIUIRPCVXVFSX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNCCNCc1cccc(c1)c2nc(Nc3ccccc3)c(C)c(n2)c4c(C)onc4C
OpenEye OEToolkits 2.0.6	Cc1c(nc(nc1Nc2ccccc2)c3cccc(c3)CNCCNC)c4c(noc4C)C

Name:

N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-phenylazanyl-pyrimidin-2-yl]phenyl]methyl]-N-methyl-ethane-1,2-diamine

ChEMBL:

CHEMBL5266562

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).