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BioLiP

PDB CCD ID: GD0
Number of entries in BioLiP: 4
Chemical formula: C16 H21 I N2 O2
InChI: InChI=1S/C16H21IN2O2/c1-4-21-10-13-18-15(17)14(12-8-6-5-7-9-12)19(13)11-16(2,3)20/h5-9,20H,4,10-11H2,1-3H3
InChIKey: XCYMSVIYUJTAPJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOCc1nc(I)c(n1CC(C)(C)O)c2ccccc2
OpenEye OEToolkits 2.0.7CCOCc1nc(c(n1CC(C)(C)O)c2ccccc2)I
Name:1-[2-(ethoxymethyl)-4-iodanyl-5-phenyl-imidazol-1-yl]-2-methyl-propan-2-ol
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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