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BioLiP

PDB CCD ID: 8KG
Number of entries in BioLiP: 6
Chemical formula: C21 H27 N O3
InChI: InChI=1S/C21H27NO3/c23-18-11-22(12-18)19(24)10-21(15-4-2-1-3-5-15)16-6-13-7-17(21)9-14(8-16)20(13)25/h1-5,13-14,16-18,20,23,25H,6-12H2/t13-,14+,16-,17+,20-,21-/m1/s1
InChIKey: OAAZMUGLOXGVNH-TUOVGCFYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c(cccc1)C3(CC(=O)N2CC(O)C2)C4CC5CC3CC(C4)C5O
OpenEye OEToolkits 2.0.6c1ccc(cc1)C2(C3CC4CC2CC(C3)C4O)CC(=O)N5CC(C5)O
CACTVS 3.385O[CH]1CN(C1)C(=O)C[C]2(C3CC4CC2CC(C3)[CH]4O)c5ccccc5
CACTVS 3.385O[C@H]1CN(C1)C(=O)C[C@@]2(C3CC4CC2CC(C3)[C@@H]4O)c5ccccc5
Name:2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-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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