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BioLiP

PDB CCD ID: 9GQ
Number of entries in BioLiP: 2
Chemical formula: C15 H16 I N O4
InChI: InChI=1S/C15H16INO4/c1-2-3-8-21-11-9-10(15(19)20)14(18)12(16)13(11)17-6-4-5-7-17/h4-7,9,18H,2-3,8H2,1H3,(H,19,20)
InChIKey: JDSAVJOLSIWVGB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCOc1cc(c(c(c1n2cccc2)I)O)C(=O)O
CACTVS 3.385CCCCOc1cc(C(O)=O)c(O)c(I)c1n2cccc2
Name:5-butoxy-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid
ChEMBL: CHEMBL4164612
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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