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BioLiP

PDB CCD ID: 5ES
Number of entries in BioLiP: 2
Chemical formula: C26 H20 F N O2
InChI: InChI=1S/C26H20FNO2/c27-21-8-10-22(11-9-21)28-23-3-1-2-18(16-23)17-26(19-4-12-24(29)13-5-19)20-6-14-25(30)15-7-20/h1-17,28-30H
InChIKey: PJUDSSOOWSZVCM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1ccc(cc1)C(=Cc2cccc(Nc3ccc(F)cc3)c2)c4ccc(O)cc4
ACDLabs 12.01Oc1ccc(cc1)/C(c2ccc(O)cc2)=C/c3cc(ccc3)Nc4ccc(cc4)F
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Nc2ccc(cc2)F)C=C(c3ccc(cc3)O)c4ccc(cc4)O
Name:4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}ethene-1,1-diyl)diphenol
ZINC: ZINC000584904844
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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