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BioLiP

PDB CCD ID: IBZ
Number of entries in BioLiP: 2
Chemical formula: C7 H7 I S
InChI: InChI=1S/C7H7IS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2
InChIKey: KVYARXTXGITUCU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CS)I
CACTVS 3.341SCc1ccccc1I
ACDLabs 10.04Ic1ccccc1CS
Name:2-IODOBENZYLTHIO GROUP
DrugBank: DB03630
ZINC: ZINC000012503791
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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