BioLiP

PDB

BioLiP

PDB CCD ID:

PFI

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)Oc1ccc(cc1F)CCC2(CC(=CC(=O)O2)O)C3CCCC3
OpenEye OEToolkits 1.5.0	CC(C)Oc1ccc(cc1F)CC[C@]2(CC(=CC(=O)O2)O)C3CCCC3
CACTVS 3.341	CC(C)Oc1ccc(CC[C@]2(CC(=CC(=O)O2)O)C3CCCC3)cc1F
ACDLabs 10.04	Fc1c(OC(C)C)ccc(c1)CCC2(OC(=O)C=C(O)C2)C3CCCC3
CACTVS 3.341	CC(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, 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).