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BioLiP

PDB CCD ID: 28R
Number of entries in BioLiP: 2
Chemical formula: C24 H25 N3 O5 S
InChI: InChI=1S/C24H25N3O5S/c1-24(2,3)18-12-14(16-7-6-10-25-22(16)28)11-17(21(18)31-4)23-26-19-13-15(27-33(5,29)30)8-9-20(19)32-23/h6-13,27H,1-5H3,(H,25,28)
InChIKey: OCGFAZQFHNUKAT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1NC=CC=C1c4cc(c2nc3cc(ccc3o2)NS(=O)(=O)C)c(OC)c(c4)C(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(cc(c1OC)c2nc3cc(ccc3o2)NS(=O)(=O)C)C4=CC=CNC4=O
CACTVS 3.385COc1c(cc(cc1C(C)(C)C)C2=CC=CNC2=O)c3oc4ccc(N[S](C)(=O)=O)cc4n3
Name:N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide
ChEMBL: CHEMBL2431464
ZINC: ZINC000095920967
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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