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BioLiP

PDB CCD ID: GO5
Number of entries in BioLiP: 1
Chemical formula: C16 H20 Cl N O
InChI: InChI=1S/C16H20ClNO/c17-13-6-4-12(5-7-13)8-9-18-14-2-1-3-15(18)11-16(19)10-14/h4-7,14-15H,1-3,8-11H2/t14-,15+
InChIKey: BILOMABRWULRBP-GASCZTMLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc(CCN2[CH]3CCC[CH]2CC(=O)C3)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1CCN2[C@@H]3CCC[C@H]2CC(=O)C3)Cl
OpenEye OEToolkits 2.0.6c1cc(ccc1CCN2C3CCCC2CC(=O)C3)Cl
CACTVS 3.385Clc1ccc(CCN2[C@@H]3CCC[C@H]2CC(=O)C3)cc1
Name:(1~{R},5~{S})-9-[2-(4-chlorophenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-one
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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