BioLiP

PDB

BioLiP

PDB CCD ID:

8J8

Number of entries in BioLiP:

Chemical formula:

C27 H32 N2 O4

InChI:

InChI=1S/C27H32N2O4/c1-19-22(11-8-12-24(19)21-9-6-5-7-10-21)18-33-23-15-26(31-3)25(27(16-23)32-4)17-28-13-14-29-20(2)30/h5-12,15-16,28H,13-14,17-18H2,1-4H3,(H,29,30)

InChIKey:

OYNIISWIMDFFAF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c(cccc1c2ccccc2)COc3cc(c(c(c3)OC)CNCCNC(=O)C)OC
CACTVS 3.385	COc1cc(OCc2cccc(c2C)c3ccccc3)cc(OC)c1CNCCNC(C)=O

Name:

~{N}-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methylamino]ethyl]ethanamide

ChEMBL:

CHEMBL4081869

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).