BioLiP

PDB

BioLiP

PDB CCD ID:

A1BYL

Number of entries in BioLiP:

Chemical formula:

C30 H37 N7 O2

InChI:

InChI=1S/C30H37N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h7-10,13-14,17-20H,6,11-12,15-16H2,1-5H3,(H,32,38)(H,31,33,34)

InChIKey:

FBRYXFGDUYYXEG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CCC(=O)Nc1cc(c(cc1N(C)CCN(C)C)OC)Nc2nccc(n2)c3cn(c4c3cccc4)C5CC5
ACDLabs 14.52	CN(C)CCN(C)c1cc(OC)c(cc1NC(=O)CC)Nc1nccc(n1)c1cn(c2ccccc21)C1CC1
CACTVS 3.385	CCC(=O)Nc1cc(Nc2nccc(n2)c3cn(C4CC4)c5ccccc35)c(OC)cc1N(C)CCN(C)C

Name:

Almonertinib, 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).