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BioLiP

PDB CCD ID: 234
Number of entries in BioLiP: 1
Chemical formula: C21 H16 F N O7
InChI: InChI=1S/C21H16FNO7/c1-28-21(27)19-16(24)5-2-6-17(19)29-9-3-4-12-7-8-14(22)13(10-12)18-11-15(20(25)26)23-30-18/h2-8,10-11,24H,9H2,1H3,(H,25,26)/b4-3+
InChIKey: QKHWJUMLYAYZFS-ONEGZZNKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COC(=O)c1c(cccc1OC\C=C\c2ccc(c(c2)c3cc(no3)C(=O)O)F)O
ACDLabs 10.04O=C(O)c3noc(c2c(F)ccc(/C=C/COc1cccc(O)c1C(=O)OC)c2)c3
OpenEye OEToolkits 1.5.0COC(=O)c1c(cccc1OCC=Cc2ccc(c(c2)c3cc(no3)C(=O)O)F)O
CACTVS 3.341COC(=O)c1c(O)cccc1OC/C=C/c2ccc(F)c(c2)c3onc(c3)C(O)=O
CACTVS 3.341COC(=O)c1c(O)cccc1OCC=Cc2ccc(F)c(c2)c3onc(c3)C(O)=O
Name:5-{2-FLUORO-5-[3-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-PROPENYL]-PHENYL}-ISOXAZOLE-3-CARBOXYLIC ACID;
COMPOUND 9
ChEMBL: CHEMBL117869
DrugBank: DB02014
ZINC: ZINC000002047375
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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