BioLiP

PDB

BioLiP

PDB CCD ID:

748

Number of entries in BioLiP:

Chemical formula:

C34 H34 N8 O2

InChI:

InChI=1S/C34H34N8O2/c1-24-8-13-29(20-31(24)40-34-37-17-14-30(39-34)27-6-4-15-35-21-27)38-32(43)26-11-9-25(10-12-26)23-42(19-18-41(2)3)33(44)28-7-5-16-36-22-28/h4-17,20-22H,18-19,23H2,1-3H3,(H,38,43)(H,37,39,40)

InChIKey:

NWVOHJOHQOHBMB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN(CCN(C)C)C(=O)c5cccnc5
CACTVS 3.385	CN(C)CCN(Cc1ccc(cc1)C(=O)Nc2ccc(C)c(Nc3nccc(n3)c4cccnc4)c2)C(=O)c5cccnc5

Name:

N-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide

ChEMBL:

CHEMBL4247298

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).