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BioLiP

PDB CCD ID: 1WX
Number of entries in BioLiP: 3
Chemical formula: C16 H9 Br Cl F4 N O4
InChI: InChI=1S/C16H9BrClF4NO4/c17-11-14(21)12(19)8(13(20)15(11)22)4-23-16(26)7-2-1-6(18)3-9(7)27-5-10(24)25/h1-3H,4-5H2,(H,23,26)(H,24,25)
InChIKey: KHMHPWZCDNMQKJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2c(c(c(c(c2F)F)Br)F)F
ACDLabs 12.01Fc1c(c(F)c(F)c(Br)c1F)CNC(=O)c2ccc(Cl)cc2OCC(=O)O
CACTVS 3.385OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(F)c(F)c(Br)c(F)c2F
Name:{2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
ZINC: ZINC000096174855
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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