BioLiP

PDB

BioLiP

PDB CCD ID:

45E

Number of entries in BioLiP:

Chemical formula:

C22 H26 N2 O5

InChI:

InChI=1S/C22H26N2O5/c1-16-6-4-7-17(14-16)29-15-20(25)23-10-12-24(13-11-23)22(26)18-8-5-9-19(27-2)21(18)28-3/h4-9,14H,10-13,15H2,1-3H3

InChIKey:

LUMCNRKHZRYQOV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1cccc(c1)OCC(=O)N2CCN(CC2)C(=O)c3cccc(c3OC)OC
CACTVS 3.385	COc1cccc(C(=O)N2CCN(CC2)C(=O)COc3cccc(C)c3)c1OC
ACDLabs 12.01	O=C(N2CCN(C(=O)c1cccc(OC)c1OC)CC2)COc3cc(ccc3)C

Name:

1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone

ChEMBL:

CHEMBL3827954

ZINC:

ZINC000000779542

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).