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BioLiP

PDB CCD ID: M15
Number of entries in BioLiP: 1
Chemical formula: C16 H12 Cl F I N O4
InChI: InChI=1S/C16H12ClFINO4/c17-10-2-4-12(14(5-10)24-8-15(21)22)16(23)20-7-9-1-3-11(19)6-13(9)18/h1-6H,7-8H2,(H,20,23)(H,21,22)
InChIKey: ATJRPHWOUZQPIU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2ccc(cc2F)I
CACTVS 3.385OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(I)cc2F
ACDLabs 12.01O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2ccc(I)cc2F
Name:{5-chloro-2-[(2-fluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid
ChEMBL: CHEMBL5267913
ZINC: ZINC000096174857
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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