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BioLiP

PDB CCD ID: 9GZ
Number of entries in BioLiP: 2
Chemical formula: C17 H11 F I N O3
InChI: InChI=1S/C17H11FINO3/c18-11-5-3-10(4-6-11)12-9-13(17(22)23)16(21)14(19)15(12)20-7-1-2-8-20/h1-9,21H,(H,22,23)
InChIKey: PZAQSVDHGPHHRK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1cc(c2ccc(F)cc2)c(n3cccc3)c(I)c1O
OpenEye OEToolkits 2.0.6c1ccn(c1)c2c(cc(c(c2I)O)C(=O)O)c3ccc(cc3)F
Name:5-(4-fluorophenyl)-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid
ChEMBL: CHEMBL4168268
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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