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BioLiP

PDB CCD ID: IQM
Number of entries in BioLiP: 3
Chemical formula: C17 H15 F N2 O2
InChI: InChI=1S/C17H15FN2O2/c1-20-9-10-2-4-11(5-3-10)15-7-12-6-13(18)8-14(17(19)21)16(12)22-15/h2-8,20H,9H2,1H3,(H2,19,21)
InChIKey: ROBJKLPZIPNAMV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNCc1ccc(cc1)c2cc3cc(cc(c3o2)C(=O)N)F
ACDLabs 12.01NC(=O)c1cc(F)cc2cc(oc12)c1ccc(CNC)cc1
CACTVS 3.385CNCc1ccc(cc1)c2oc3c(cc(F)cc3C(N)=O)c2
Name:5-fluoro-2-{4-[(methylamino)methyl]phenyl}-1-benzofuran-7-carboxamide
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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