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BioLiP

PDB CCD ID: 41X
Number of entries in BioLiP: 1
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-/m1/s1
InChIKey: CBQGYUDMJHNJBX-RTBURBONSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOc1ccccc1O[C@@H]([C@H]2CNCCO2)c3ccccc3
ACDLabs 12.01CCOc1ccccc1OC(C2OCCNC2)c3ccccc3
OpenEye OEToolkits 1.9.2CCOc1ccccc1OC(c2ccccc2)C3CNCCO3
OpenEye OEToolkits 1.9.2CCOc1ccccc1O[C@H](c2ccccc2)[C@H]3CNCCO3
CACTVS 3.385CCOc1ccccc1O[CH]([CH]2CNCCO2)c3ccccc3
Name:(2R)-2-[(R)-(2-ethoxyphenoxy)(phenyl)methyl]morpholine;
Reboxetine
ChEMBL: CHEMBL383921
DrugBank: DB00234
ZINC: ZINC000003996032
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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