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BioLiP Library

PDB CCD ID: PFI
Number of entries in BioLiP: 1
Chemical formula: C21 H27 F O4
InChI: InChI=1S/C21H27FO4/c1-14(2)25-19-8-7-15(11-18(19)22)9-10-21(16-5-3-4-6-16)13-17(23)12-20(24)26-21/h7-8,11-12,14,16,23H,3-6,9-10,13H2,1-2H3/t21-/m0/s1
InChIKey: AKNIHFDXRAOPAI-NRFANRHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)Oc1ccc(cc1F)CCC2(CC(=CC(=O)O2)O)C3CCCC3
OpenEye OEToolkits 1.5.0CC(C)Oc1ccc(cc1F)CC[C@]2(CC(=CC(=O)O2)O)C3CCCC3
CACTVS 3.341CC(C)Oc1ccc(CC[C@]2(CC(=CC(=O)O2)O)C3CCCC3)cc1F
ACDLabs 10.04Fc1c(OC(C)C)ccc(c1)CCC2(OC(=O)C=C(O)C2)C3CCCC3
CACTVS 3.341CC(C)Oc1ccc(CC[C]2(CC(=CC(=O)O2)O)C3CCCC3)cc1F
Name:(6S)-6-CYCLOPENTYL-6-[2-(3-FLUORO-4-ISOPROPOXYPHENYL)ETHYL]-4-HYDROXY-5,6-DIHYDRO-2H-PYRAN-2-ONE
DrugBank: DB08390
ZINC: ZINC000100036690
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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