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BioLiP

PDB CCD ID: JTN
Number of entries in BioLiP: 4
Chemical formula: C16 H11 Cl2 F O2
InChI: InChI=1S/C16H11Cl2FO2/c17-11-5-9(6-12(18)8-11)13-2-1-10(7-14(13)19)16(3-4-16)15(20)21/h1-2,5-8H,3-4H2,(H,20,21)
InChIKey: DFJGLZRYGZSQOR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1C2(CC2)C(=O)O)F)c3cc(cc(c3)Cl)Cl
CACTVS 3.385OC(=O)C1(CC1)c2ccc(c(F)c2)c3cc(Cl)cc(Cl)c3
Name:1-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]cyclopropane-1-carboxylic acid
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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