BioLiP

PDB

BioLiP

PDB CCD ID:

6IB

Number of entries in BioLiP:

Chemical formula:

C32 H45 N3 O3

InChI:

InChI=1S/C32H45N3O3/c1-33-14-11-23-7-9-30(36-4)26(17-23)21-28-19-25(13-16-35-3)20-29(32(28)38-6)22-27-18-24(12-15-34-2)8-10-31(27)37-5/h7-10,17-20,33-35H,11-16,21-22H2,1-6H3

InChIKey:

DXEVTBAWIGXNAW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNCCc1ccc(c(c1)Cc2cc(cc(c2OC)Cc3cc(ccc3OC)CCNC)CCNC)OC
CACTVS 3.385	CNCCc1ccc(OC)c(Cc2cc(CCNC)cc(Cc3cc(CCNC)ccc3OC)c2OC)c1

Name:

2-[4-methoxy-3-[[2-methoxy-3-[[2-methoxy-5-[2-(methylamino)ethyl]phenyl]methyl]-5-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-~{N}-methyl-ethanamine

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).