SEQ2FUN

BioLiP

PDB CCD ID: 8K7
Number of entries in BioLiP: 4
Chemical formula: C22 H28 F N O3
InChI: InChI=1S/C22H28FNO3/c1-27-21-8-14-6-16(9-21)22(17(7-14)10-21,15-2-4-18(23)5-3-15)11-20(26)24-12-19(25)13-24/h2-5,14,16-17,19,25H,6-13H2,1H3/t14-,16-,17+,21-,22-
InChIKey: AVSPWVIWVZFZOT-GREYGWINSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC12CC3CC(C1)C(C(C3)C2)(CC(=O)N4CC(C4)O)c5ccc(cc5)F
CACTVS 3.385COC12CC3C[C@@H](C1)[C@@](CC(=O)N4C[C@H](O)C4)([C@H](C3)C2)c5ccc(F)cc5
CACTVS 3.385COC12CC3C[CH](C1)[C](CC(=O)N4C[CH](O)C4)([CH](C3)C2)c5ccc(F)cc5
OpenEye OEToolkits 2.0.6COC12C[C@H]3CC(C1)C[C@@H](C2)C3(CC(=O)N4CC(C4)O)c5ccc(cc5)F
ACDLabs 12.01c1cc(ccc1C3(CC(N2CC(O)C2)=O)C4CC5CC3CC(C4)(C5)OC)F
Name:1-(3-HYDROXYAZETIDIN-1-YL)-2-[(2S,5R)-2-(4-FLUOROPHENYL)-5-METHOXYADAMANTAN-2-YL]ETHAN-1-ONE
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).