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BioLiP

PDB CCD ID: 8XP
Number of entries in BioLiP: 2
Chemical formula: C27 H25 F N2 O3
InChI: InChI=1S/C27H25FN2O3/c1-27(2,3)30-25(31)19-7-5-6-17(14-19)18-10-13-22-21(15-18)23(26(32)29-4)24(33-22)16-8-11-20(28)12-9-16/h5-15H,1-4H3,(H,29,32)(H,30,31)
InChIKey: BTCDHBMCIQJLRL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)c1c(oc2ccc(cc12)c3cccc(c3)C(=O)NC(C)(C)C)c4ccc(F)cc4
OpenEye OEToolkits 2.0.6CC(C)(C)NC(=O)c1cccc(c1)c2ccc3c(c2)c(c(o3)c4ccc(cc4)F)C(=O)NC
ACDLabs 12.01c1(cccc(C(NC(C)(C)C)=O)c1)c2cc4c(cc2)oc(c3ccc(cc3)F)c4C(NC)=O
Name:5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
ChEMBL: CHEMBL4098643
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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