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BioLiP

PDB CCD ID: 8K4
Number of entries in BioLiP: 4
Chemical formula: C22 H28 F N O2
InChI: InChI=1S/C22H28FNO2/c1-26-20-12-24(13-20)21(25)11-22(16-2-4-19(23)5-3-16)17-7-14-6-15(9-17)10-18(22)8-14/h2-5,14-15,17-18,20H,6-13H2,1H3/t14-,15+,17-,18+,22-
InChIKey: WUEWLMUHOBWRQF-BPYUXQLRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC1CN(C1)C(=O)CC2(C3CC4CC(C3)CC2C4)c5ccc(cc5)F
CACTVS 3.385CO[CH]1CN(C1)C(=O)C[C]2(C3CC4CC(C3)CC2C4)c5ccc(F)cc5
CACTVS 3.385CO[C@H]1CN(C1)C(=O)C[C@@]2(C3CC4CC(C3)CC2C4)c5ccc(F)cc5
ACDLabs 12.01c1c(ccc(c1)F)C3(CC(=O)N2CC(C2)OC)C4CC5CC3CC(C4)C5
Name:2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-methoxyazetidin-1-yl)ethanone
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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