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BioLiP Library

PDB CCD ID: A93
Number of entries in BioLiP: 2
Chemical formula: C23 H19 F O3
InChI: InChI=1S/C23H19FO3/c1-15-12-18(13-16(2)22(15)25)7-6-17-4-3-5-19(14-17)23(26)27-21-10-8-20(24)9-11-21/h3-14,25H,1-2H3/b7-6+
InChIKey: YDSMVVNYVJZDET-VOTSOKGWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1cc(/C=C/c2cccc(c2)C(=O)Oc3ccc(F)cc3)cc(C)c1O
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1O)C)\C=C\c2cccc(c2)C(=O)Oc3ccc(cc3)F
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1O)C)C=Cc2cccc(c2)C(=O)Oc3ccc(cc3)F
CACTVS 3.341Cc1cc(C=Cc2cccc(c2)C(=O)Oc3ccc(F)cc3)cc(C)c1O
ACDLabs 10.04Fc3ccc(OC(=O)c1cccc(c1)\C=C\c2cc(c(O)c(c2)C)C)cc3
Name:4-fluorophenyl 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate;
(E)-4-fluorophenyl 3-(4-hydroxy-3,5-dimethylstyryl)benzoate
ChEMBL: CHEMBL1213031
ZINC: ZINC000058564064
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)(download the PDF file).
  • 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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