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BioLiP

PDB CCD ID: KV0
Number of entries in BioLiP: 2
Chemical formula: C11 H6 F I2 N O3
InChI: InChI=1S/C11H6FI2NO3/c12-5-1-2-15(4-5)9-7(13)3-6(11(17)18)10(16)8(9)14/h1-4,16H,(H,17,18)
InChIKey: TWCNCDUFQCXOKF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cn(cc1F)c2c(cc(c(c2I)O)C(=O)O)I
CACTVS 3.385OC(=O)c1cc(I)c(n2ccc(F)c2)c(I)c1O
Name:4-(3-fluoranylpyrrol-1-yl)-3,5-bis(iodanyl)-2-oxidanyl-benzoic 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)(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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