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BioLiP

PDB CCD ID: A1H3Q
Number of entries in BioLiP: 1
Chemical formula: C13 H15 F O3
InChI: InChI=1S/C13H15FO3/c1-2-9-3-4-12(17-8-10(14)7-15)13-11(9)5-6-16-13/h3-6,10,15H,2,7-8H2,1H3/t10-/m1/s1
InChIKey: JHNOWMZIFWNJQX-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1ccc(c2c1cco2)OC[C@@H](CO)F
CACTVS 3.385CCc1ccc(OC[CH](F)CO)c2occc12
CACTVS 3.385CCc1ccc(OC[C@H](F)CO)c2occc12
OpenEye OEToolkits 2.0.7CCc1ccc(c2c1cco2)OCC(CO)F
Name:(2~{R})-3-[(4-ethyl-1-benzofuran-7-yl)oxy]-2-fluoranyl-propan-1-ol
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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