BioLiP

PDB

BioLiP

PDB CCD ID:

A1BYO

Number of entries in BioLiP:

Chemical formula:

C29 H34 Cl N7 O2

InChI:

InChI=1S/C29H34ClN7O2/c1-6-27(38)33-23-16-24(26(39-5)17-25(23)37(4)14-13-36(2)3)34-29-31-18-22(30)28(35-29)32-21-12-11-19-9-7-8-10-20(19)15-21/h7-12,15-18H,6,13-14H2,1-5H3,(H,33,38)(H2,31,32,34,35)

InChIKey:

ANMRFDWESUKWDW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CCC(=O)Nc1cc(c(cc1N(C)CCN(C)C)OC)Nc2ncc(c(n2)Nc3ccc4ccccc4c3)Cl
ACDLabs 14.52	CN(C)CCN(C)c1cc(OC)c(Nc2nc(Nc3cc4ccccc4cc3)c(Cl)cn2)cc1NC(=O)CC
CACTVS 3.385	CCC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccc4ccccc4c3)n2)c(OC)cc1N(C)CCN(C)C

Name:

Limertinib. 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).