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BioLiP

PDB CCD ID: 8XM
Number of entries in BioLiP: 2
Chemical formula: C29 H24 F N5 O4 S
InChI: InChI=1S/C29H24FN5O4S/c1-29(2,27(38)33-28-35-32-15-40-28)34-25(36)19-6-4-5-17(13-19)18-9-12-22-21(14-18)23(26(37)31-3)24(39-22)16-7-10-20(30)11-8-16/h4-15H,1-3H3,(H,31,37)(H,34,36)(H,33,35,38)
InChIKey: XZMBOYQAHQFYNQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)c1c(oc2ccc(cc12)c3cccc(c3)C(=O)NC(C)(C)C(=O)Nc4scnn4)c5ccc(F)cc5
ACDLabs 12.01c1(cccc(c1)C(NC(C)(C(Nc2nncs2)=O)C)=O)c3cc5c(cc3)oc(c4ccc(cc4)F)c5C(NC)=O
OpenEye OEToolkits 2.0.6CC(C)(C(=O)Nc1nncs1)NC(=O)c2cccc(c2)c3ccc4c(c3)c(c(o4)c5ccc(cc5)F)C(=O)NC
Name:2-(4-fluorophenyl)-N-methyl-5-[3-({2-methyl-1-oxo-1-[(1,3,4-thiadiazol-2-yl)amino]propan-2-yl}carbamoyl)phenyl]-1-benzofuran-3-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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