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BioLiP Library

PDB CCD ID: 85Z
Number of entries in BioLiP: 2
Chemical formula: C26 H19 F O5
InChI: InChI=1S/C26H19FO5/c1-15-12-18(27)7-9-20(15)25-22(21-10-8-19(28)14-23(21)32-26(25)31)13-17-4-2-16(3-5-17)6-11-24(29)30/h2-12,14,28H,13H2,1H3,(H,29,30)/b11-6+
InChIKey: OESYVSZPQCBFQS-IZZDOVSWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(F)ccc1C2=C(Cc3ccc(\C=C\C(O)=O)cc3)c4ccc(O)cc4OC2=O
OpenEye OEToolkits 1.7.6Cc1cc(ccc1C2=C(c3ccc(cc3OC2=O)O)Cc4ccc(cc4)C=CC(=O)O)F
OpenEye OEToolkits 1.7.6Cc1cc(ccc1C2=C(c3ccc(cc3OC2=O)O)Cc4ccc(cc4)/C=C/C(=O)O)F
CACTVS 3.385Cc1cc(F)ccc1C2=C(Cc3ccc(C=CC(O)=O)cc3)c4ccc(O)cc4OC2=O
Name:(E)-3-[4-[[3-(4-fluoranyl-2-methyl-phenyl)-7-oxidanyl-2-oxidanylidene-chromen-4-yl]methyl]phenyl]prop-2-enoic acid
ChEMBL: CHEMBL3427397
ZINC: ZINC000231375201
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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