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BioLiP

PDB CCD ID: 8KD
Number of entries in BioLiP: 4
Chemical formula: C22 H29 N O3
InChI: InChI=1S/C22H29NO3/c24-19-12-23(13-19)20(25)11-22(10-14-4-2-1-3-5-14)17-6-15-7-18(22)9-16(8-17)21(15)26/h1-5,15-19,21,24,26H,6-13H2/t15-,16+,17-,18+,21-,22-/m0/s1
InChIKey: TUDXSLUOQMCPRD-YORQRNKESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC2(C3CC4CC2CC(C3)C4O)CC(=O)N5CC(C5)O
ACDLabs 12.01c1ccccc1CC3(CC(=O)N2CC(O)C2)C5CC4C(C(CC3C4)C5)O
CACTVS 3.385O[CH]1CN(C1)C(=O)C[C]2(Cc3ccccc3)C4CC5CC2CC(C4)[CH]5O
CACTVS 3.385O[C@H]1CN(C1)C(=O)C[C@@]2(Cc3ccccc3)C4CC5CC2CC(C4)[C@@H]5O
Name:2-(2-BENZYL-6-HYDROXYADAMANTAN-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)(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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