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BioLiP

PDB CCD ID: Q4O
Number of entries in BioLiP: 1
Chemical formula: C23 H17 Cl F4 N2 O4
InChI: InChI=1S/C23H17ClF4N2O4/c1-33-19-5-3-2-4-12(19)11-29-21(31)15-9-14(16(24)10-17(15)25)22(32)30-13-6-7-20(18(26)8-13)34-23(27)28/h2-10,23H,11H2,1H3,(H,29,31)(H,30,32)
InChIKey: OUEDXGFIUVZQDC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0COc1ccccc1CNC(=O)c2cc(c(cc2F)Cl)C(=O)Nc3ccc(c(c3)F)OC(F)F
CACTVS 3.385COc1ccccc1CNC(=O)c2cc(C(=O)Nc3ccc(OC(F)F)c(F)c3)c(Cl)cc2F
Name:~{N}3-[4-[bis(fluoranyl)methoxy]-3-fluoranyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
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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