BioLiP

PDB

BioLiP

PDB CCD ID:

A1D9Y

Number of entries in BioLiP:

Chemical formula:

C19 H23 N O3

InChI:

InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

InChIKey:

CBQGYUDMJHNJBX-OALUTQOASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOc1ccccc1O[C@H]([C@@H]2CNCCO2)c3ccccc3
OpenEye OEToolkits 2.0.7	CCOc1ccccc1OC(c2ccccc2)C3CNCCO3
OpenEye OEToolkits 2.0.7	CCOc1ccccc1O[C@@H](c2ccccc2)[C@@H]3CNCCO3
CACTVS 3.385	CCOc1ccccc1O[CH]([CH]2CNCCO2)c3ccccc3

Name:

(2~{S})-2-[(~{S})-(2-ethoxyphenoxy)-phenyl-methyl]morpholine;
Esreboxetine

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).