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BioLiP

PDB CCD ID: 5KA
Number of entries in BioLiP: 2
Chemical formula: C25 H31 F O3
InChI: InChI=1S/C25H31FO3/c26-16-1-2-17-29-18-15-19-3-5-20(6-4-19)25(21-7-11-23(27)12-8-21)22-9-13-24(28)14-10-22/h7-14,19,27-28H,1-6,15-18H2
InChIKey: KVNYDSVWDPQPMD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Oc1ccc(cc1)/C(c2ccc(cc2)O)=C3\CCC(CCOCCCCF)CC3
CACTVS 3.385Oc1ccc(cc1)[C](=[C]2CC[CH](CCOCCCCF)CC2)c3ccc(O)cc3
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=C2CCC(CC2)CCOCCCCF)c3ccc(cc3)O)O
Name:4,4'-({4-[2-(4-fluorobutoxy)ethyl]cyclohexylidene}methanediyl)diphenol
ChEMBL: CHEMBL206282
ZINC: ZINC000013685669
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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