BioLiP

PDB

BioLiP

PDB CCD ID:

HFJ

Number of entries in BioLiP:

Chemical formula:

C25 H34 N2 O3

InChI:

InChI=1S/C25H34N2O3/c1-3-30-25-12-8-22(9-13-25)19-27-17-16-26(20-23(27)14-18-28)15-4-5-21-6-10-24(29-2)11-7-21/h4-13,23,28H,3,14-20H2,1-2H3/b5-4+/t23-/m0/s1

InChIKey:

MBXADFLSFSJJOZ-OIUIXCLQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCOc1ccc(cc1)CN2CCN(CC2CCO)CC=Cc3ccc(cc3)OC
OpenEye OEToolkits 2.0.6	CCOc1ccc(cc1)CN2CCN(CC2CCO)C/C=C/c3ccc(cc3)OC
CACTVS 3.385	CCOc1ccc(CN2CCN(C/C=C/c3ccc(OC)cc3)C[C@@H]2CCO)cc1
ACDLabs 12.01	c3(CN2C(CCO)CN(C[C@H]=[C@H]c1ccc(cc1)OC)CC2)ccc(cc3)OCC
CACTVS 3.385	CCOc1ccc(CN2CCN(CC=Cc3ccc(OC)cc3)C[CH]2CCO)cc1

Name:

2-{(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-2-yl}ethan-1-ol;
RG6

ZINC:

ZINC000022913448

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).