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BioLiP

PDB CCD ID: GNK
Number of entries in BioLiP: 1
Chemical formula: C15 H18 Cl N O
InChI: InChI=1S/C15H18ClNO/c16-12-3-1-11(2-4-12)7-8-17-13-5-6-14(17)10-15(18)9-13/h1-4,13-14H,5-10H2/t13-,14+
InChIKey: UHYXSJKYMROJDA-OKILXGFUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc(CCN2[CH]3CC[CH]2CC(=O)C3)cc1
CACTVS 3.385Clc1ccc(CCN2[C@H]3CC[C@@H]2CC(=O)C3)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1CCN2[C@@H]3CC[C@H]2CC(=O)C3)Cl
OpenEye OEToolkits 2.0.6c1cc(ccc1CCN2C3CCC2CC(=O)C3)Cl
Name:(1~{S},5~{R})-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-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).
  • 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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