BioLiP

PDB

BioLiP

PDB CCD ID:

9XY

Number of entries in BioLiP:

Chemical formula:

C25 H27 N O2

InChI:

InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24-

InChIKey:

MHJBZVSGOZTKRH-IZHYLOQSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC/C(=C(\c1ccc(cc1)O)/c2ccc(cc2)OCCNC)/c3ccccc3
ACDLabs 12.01	CNCCOc1ccc(cc1)\C(=C(\CC)c2ccccc2)c3ccc(cc3)O
CACTVS 3.385	CCC(c1ccccc1)=C(c2ccc(O)cc2)c3ccc(OCCNC)cc3
CACTVS 3.385	CC/C(c1ccccc1)=C(c2ccc(O)cc2)/c3ccc(OCCNC)cc3
OpenEye OEToolkits 2.0.6	CCC(=C(c1ccc(cc1)O)c2ccc(cc2)OCCNC)c3ccccc3

Name:

Endoxifen;
4-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol

ChEMBL:

CHEMBL1093458

ZINC:

ZINC000022056306

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).