BioLiP

PDB

BioLiP

PDB CCD ID:

E5K

Number of entries in BioLiP:

Chemical formula:

C26 H35 N3 O3

InChI:

InChI=1S/C26H35N3O3/c1-3-27-16-18-28(19-17-27)23-12-14-29(15-13-23)26(30)20-32-25-10-6-22(7-11-25)21-4-8-24(31-2)9-5-21/h4-11,23H,3,12-20H2,1-2H3

InChIKey:

HQHBRBVCWLKIRI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c4ccc(OC)cc4
OpenEye OEToolkits 2.0.6	CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c4ccc(cc4)OC

Name:

1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-[4-(4-methoxyphenyl)phenoxy]ethanone

ChEMBL:

CHEMBL4284619

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).