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BioLiP

PDB CCD ID: JTK
Number of entries in BioLiP: 2
Chemical formula: C15 H11 Cl2 F O2
InChI: InChI=1S/C15H11Cl2FO2/c1-8(15(19)20)9-2-3-13(14(18)6-9)10-4-11(16)7-12(17)5-10/h2-8H,1H3,(H,19,20)/t8-/m1/s1
InChIKey: WFTMOACTNNIYQO-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](c1ccc(c(c1)F)c2cc(cc(c2)Cl)Cl)C(=O)O
CACTVS 3.385C[C@@H](C(O)=O)c1ccc(c(F)c1)c2cc(Cl)cc(Cl)c2
CACTVS 3.385C[CH](C(O)=O)c1ccc(c(F)c1)c2cc(Cl)cc(Cl)c2
OpenEye OEToolkits 2.0.7CC(c1ccc(c(c1)F)c2cc(cc(c2)Cl)Cl)C(=O)O
Name:(2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]propanoic acid
ZINC: ZINC000013672463
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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