BioLiP

PDB

BioLiP

PDB CCD ID:

ZRT

Number of entries in BioLiP:

Chemical formula:

C30 H36 N8 O3

InChI:

InChI=1S/C30H36N8O3/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21/h6-12,17-18,20H,5,13-16,19H2,1-4H3,(H,32,39)(H,31,33,34)

InChIKey:

JCMFJBUWEYTTAQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1cc(c(cc1N2CCOCC2)OC)Nc3nccc(n3)n4cc(c(n4)c5ccccc5)CN(C)C
ACDLabs 12.01	CN(C)Cc1cn(nc1c1ccccc1)c1nc(ncc1)Nc1cc(NC(=O)CC)c(cc1OC)N1CCOCC1
CACTVS 3.385	CCC(=O)Nc1cc(Nc2nccc(n2)n3cc(CN(C)C)c(n3)c4ccccc4)c(OC)cc1N5CCOCC5

Name:

N-[5-{[(4P)-4-{4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}pyrimidin-2-yl]amino}-4-methoxy-2-(morpholin-4-yl)phenyl]propanamide;
lazertinib, bound form

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).