SEQ2FUN

BioLiP

PDB CCD ID: A1EA1
Number of entries in BioLiP: 1
Chemical formula: C17 H23 Cl2 N O
InChI: InChI=1S/C17H23Cl2NO/c1-3-21-10-14-13(9-12-5-7-17(14)20(12)2)11-4-6-15(18)16(19)8-11/h4,6,8,12-14,17H,3,5,7,9-10H2,1-2H3/t12-,13+,14+,17+/m0/s1
InChIKey: VCVWXKKWDOJNIT-ZOMKSWQUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOC[C@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c3ccc(c(c3)Cl)Cl
OpenEye OEToolkits 2.0.7CCOCC1C2CCC(N2C)CC1c3ccc(c(c3)Cl)Cl
CACTVS 3.385CCOC[C@H]1[C@H]2CC[C@@H](C[C@@H]1c3ccc(Cl)c(Cl)c3)N2C
CACTVS 3.385CCOC[CH]1[CH]2CC[CH](C[CH]1c3ccc(Cl)c(Cl)c3)N2C
Name:(1~{R},2~{R},3~{S},5~{S})-3-(3,4-dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane;
Tesofensine
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).