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BioLiP

PDB CCD ID: 9GT
Number of entries in BioLiP: 2
Chemical formula: C14 H12 I N O4
InChI: InChI=1S/C14H12INO4/c1-2-7-20-10-8-9(14(18)19)13(17)11(15)12(10)16-5-3-4-6-16/h2-6,8,17H,1,7H2,(H,18,19)
InChIKey: AITKRWKTZZLHEV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C=CCOc1cc(c(c(c1n2cccc2)I)O)C(=O)O
CACTVS 3.385OC(=O)c1cc(OCC=C)c(n2cccc2)c(I)c1O
Name:3-iodanyl-2-oxidanyl-5-prop-2-enoxy-4-pyrrol-1-yl-benzoic acid
ChEMBL: CHEMBL4160123
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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