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BioLiP

PDB CCD ID: 9H2
Number of entries in BioLiP: 2
Chemical formula: C11 H9 I2 N O2
InChI: InChI=1S/C11H9I2NO2/c12-8-5-7(6-15)11(16)9(13)10(8)14-3-1-2-4-14/h1-5,15-16H,6H2
InChIKey: AGXLMIQMLKHIFZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OCc1cc(I)c(n2cccc2)c(I)c1O
OpenEye OEToolkits 2.0.6c1ccn(c1)c2c(cc(c(c2I)O)CO)I
Name:6-(hydroxymethyl)-2,4-bis(iodanyl)-3-pyrrol-1-yl-phenol
ChEMBL: CHEMBL4172014
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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