BioLiP

PDB

BioLiP

PDB CCD ID:

41U

Number of entries in BioLiP:

Chemical formula:

C17 H21 N O2

InChI:

InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3/t15-/m0/s1

InChIKey:

ITJNARMNRKSWTA-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CNCCC(c1ccccc1)Oc2ccccc2OC
OpenEye OEToolkits 1.9.2	CNCC[C@@H](c1ccccc1)Oc2ccccc2OC
CACTVS 3.385	CNCC[C@H](Oc1ccccc1OC)c2ccccc2
ACDLabs 12.01	O(c1ccccc1OC)C(c2ccccc2)CCNC
CACTVS 3.385	CNCC[CH](Oc1ccccc1OC)c2ccccc2

Name:

nisoxetine;
(3S)-3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine

ChEMBL:

CHEMBL1409777

ZINC:

ZINC000001849595

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).