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BioLiP Library

PDB CCD ID: 9XY
Number of entries in BioLiP: 4
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC/C(=C(\c1ccc(cc1)O)/c2ccc(cc2)OCCNC)/c3ccccc3
ACDLabs 12.01CNCCOc1ccc(cc1)\C(=C(\CC)c2ccccc2)c3ccc(cc3)O
CACTVS 3.385CCC(c1ccccc1)=C(c2ccc(O)cc2)c3ccc(OCCNC)cc3
CACTVS 3.385CC/C(c1ccccc1)=C(c2ccc(O)cc2)/c3ccc(OCCNC)cc3
OpenEye OEToolkits 2.0.6CCC(=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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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