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BioLiP

PDB CCD ID: 2N5
Number of entries in BioLiP: 3
Chemical formula: C20 H21 F N2 O5 S
InChI: InChI=1S/C20H21FN2O5S/c1-11(2)27-17-9-14-16(10-15(17)23-29(4,25)26)28-19(18(14)20(24)22-3)12-5-7-13(21)8-6-12/h5-11,23H,1-4H3,(H,22,24)
InChIKey: VBRUONUESYTIDA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(Nc3c(OC(C)C)cc1c(oc(c1C(=O)NC)c2ccc(F)cc2)c3)C
OpenEye OEToolkits 1.7.6CC(C)Oc1cc2c(cc1NS(=O)(=O)C)oc(c2C(=O)NC)c3ccc(cc3)F
CACTVS 3.385CNC(=O)c1c(oc2cc(N[S](C)(=O)=O)c(OC(C)C)cc12)c3ccc(F)cc3
Name:2-(4-fluorophenyl)-N-methyl-6-[(methylsulfonyl)amino]-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide
DrugBank: DB05884
ZINC: ZINC000038665621
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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