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BioLiP

PDB CCD ID: JTE
Number of entries in BioLiP: 1
Chemical formula: C17 H17 F O2
InChI: InChI=1S/C17H17FO2/c1-10-6-11(2)8-14(7-10)15-5-4-13(9-16(15)18)12(3)17(19)20/h4-9,12H,1-3H3,(H,19,20)/t12-/m1/s1
InChIKey: CSCOFCJZZSLCNM-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](C(O)=O)c1ccc(c(F)c1)c2cc(C)cc(C)c2
CACTVS 3.385C[C@@H](C(O)=O)c1ccc(c(F)c1)c2cc(C)cc(C)c2
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)c2ccc(cc2F)C(C)C(=O)O)C
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)c2ccc(cc2F)[C@@H](C)C(=O)O)C
Name:(2~{R})-2-[4-(3,5-dimethylphenyl)-3-fluoranyl-phenyl]propanoic acid
ZINC: ZINC000026835939
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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