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BioLiP

PDB CCD ID: WGH
Number of entries in BioLiP: 2
Chemical formula: C17 H11 I3 O3
InChI: InChI=1S/C17H11I3O3/c1-2-12-15(14-9(18)4-3-5-13(14)23-12)16(21)8-6-10(19)17(22)11(20)7-8/h3-7,22H,2H2,1H3
InChIKey: CIPAOTDUDSOTHT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1oc2cccc(I)c2c1C(=O)c3cc(I)c(O)c(I)c3
OpenEye OEToolkits 2.0.7CCc1c(c2c(o1)cccc2I)C(=O)c3cc(c(c(c3)I)O)I
Name:[3,5-bis(iodanyl)-4-oxidanyl-phenyl]-(2-ethyl-4-iodanyl-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)(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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