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BioLiP

PDB CCD ID: XQJ
Number of entries in BioLiP: 2
Chemical formula: C7 H7 I
InChI: InChI=1S/C7H7I/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
InChIKey: VLCPISYURGTGLP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cccc(c1)I
ACDLabs 12.01Cc1cc(ccc1)I
CACTVS 3.385Cc1cccc(I)c1
Name:1-iodo-3-methylbenzene;
3-iodotoluene
ZINC: ZINC000001672847
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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