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BioLiP Library

PDB CCD ID: 8XS
Number of entries in BioLiP: 1
Chemical formula: C23 H16 F N O4
InChI: InChI=1S/C23H16FNO4/c1-25-22(26)20-18-12-15(14-3-2-4-16(11-14)23(27)28)7-10-19(18)29-21(20)13-5-8-17(24)9-6-13/h2-12H,1H3,(H,25,26)(H,27,28)
InChIKey: UACLAKWHWHENCA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)c1c(oc2ccc(cc12)c3cccc(c3)C(O)=O)c4ccc(F)cc4
ACDLabs 12.01c1c(C(O)=O)cccc1c4ccc2c(c(c(o2)c3ccc(cc3)F)C(=O)NC)c4
OpenEye OEToolkits 2.0.6CNC(=O)c1c2cc(ccc2oc1c3ccc(cc3)F)c4cccc(c4)C(=O)O
Name:3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
ChEMBL: CHEMBL4085948
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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