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BioLiP

PDB CCD ID: I98
Number of entries in BioLiP: 1
Chemical formula: C16 H14 Cl F N2 O4
InChI: InChI=1S/C16H14ClFN2O4/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,7-8,19H2,(H,20,23)(H,21,22)
InChIKey: GFJYPJDGRCZNDI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ccc(CNC(=O)c2ccc(Cl)cc2OCC(O)=O)c(F)c1
ACDLabs 12.01O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2ccc(N)cc2F
OpenEye OEToolkits 1.7.6c1cc(c(cc1N)F)CNC(=O)c2ccc(cc2OCC(=O)O)Cl
Name:{2-[(4-amino-2-fluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
ChEMBL: CHEMBL5279085
ZINC: ZINC000263620455
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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