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BioLiP

PDB CCD ID: PKK
Number of entries in BioLiP: 2
Chemical formula: C17 H12 I2 O4
InChI: InChI=1S/C17H12I2O4/c1-2-13-15(10-4-3-9(20)7-14(10)23-13)16(21)8-5-11(18)17(22)12(19)6-8/h3-7,20,22H,2H2,1H3
InChIKey: YOSYHCQGAMQBMM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1oc2cc(O)ccc2c1C(=O)c3cc(I)c(O)c(I)c3
OpenEye OEToolkits 2.0.7CCc1c(c2ccc(cc2o1)O)C(=O)c3cc(c(c(c3)I)O)I
Name:[3,5-bis(iodanyl)-4-oxidanyl-phenyl]-(2-ethyl-6-oxidanyl-1-benzofuran-3-yl)methanone
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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