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BioLiP Library

PDB CCD ID: 6PF
Number of entries in BioLiP: 1
Chemical formula: C21 H24 N4 O6 S
InChI: InChI=1S/C21H24N4O6S/c1-29-21-19(24-32(2,27)28)9-15(10-22-21)14-7-16-12-31-13-17(16)18(8-14)23-20(26)11-25-3-5-30-6-4-25/h7-10,12-13,24H,3-6,11H2,1-2H3,(H,23,26)
InChIKey: BZDMXCRKVCKVEV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ncc(cc1N[S](C)(=O)=O)c2cc(NC(=O)CN3CCOCC3)c4cocc4c2
OpenEye OEToolkits 2.0.5COc1c(cc(cn1)c2cc3cocc3c(c2)NC(=O)CN4CCOCC4)NS(=O)(=O)C
Name:N-[6-(5-methanesulfonamido-6-methoxypyridin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]-2-(morpholin-4-yl)acetamide
ZINC: ZINC000584904680
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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