BioLiP

PDB

BioLiP

PDB CCD ID:

A1EA7

Number of entries in BioLiP:

Chemical formula:

C26 H34 N2 O6

InChI:

InChI=1S/C26H34N2O6/c1-19(29)21-3-7-25(8-4-21)33-17-23(31)15-27-11-13-28(14-12-27)16-24(32)18-34-26-9-5-22(6-10-26)20(2)30/h3-10,23-24,31-32H,11-18H2,1-2H3/t23-,24+

InChIKey:

OAJPQFYTCQEFGQ-PSWAGMNNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)c1ccc(cc1)OCC(CN2CCN(CC2)CC(COc3ccc(cc3)C(=O)C)O)O
CACTVS 3.385	CC(=O)c1ccc(OC[C@H](O)CN2CCN(CC2)C[C@H](O)COc3ccc(cc3)C(C)=O)cc1
CACTVS 3.385	CC(=O)c1ccc(OC[CH](O)CN2CCN(CC2)C[CH](O)COc3ccc(cc3)C(C)=O)cc1
OpenEye OEToolkits 2.0.7	CC(=O)c1ccc(cc1)OC[C@@H](CN2CCN(CC2)C[C@@H](COc3ccc(cc3)C(=O)C)O)O

Name:

1-[4-[(2~{R})-3-[4-[(2~{S})-3-(4-ethanoylphenoxy)-2-oxidanyl-propyl]piperazin-1-yl]-2-oxidanyl-propoxy]phenyl]ethanone

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).