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BioLiP

PDB CCD ID: 29E
Number of entries in BioLiP: 4
Chemical formula: C18 H19 N O S
InChI: InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
InChIKey: ZEUITGRIYCTCEM-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CNCC[C@@H](c1cccs1)Oc2cccc3c2cccc3
CACTVS 3.385CNCC[C@H](Oc1cccc2ccccc12)c3sccc3
ACDLabs 12.01O(c1cccc2c1cccc2)C(c3sccc3)CCNC
OpenEye OEToolkits 1.7.6CNCCC(c1cccs1)Oc2cccc3c2cccc3
CACTVS 3.385CNCC[CH](Oc1cccc2ccccc12)c3sccc3
Name:(3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine;
Duloxetine
ChEMBL: CHEMBL1175
DrugBank: DB00476
ZINC: ZINC000001536779
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)(download the PDF file).
  • 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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