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BioLiP

PDB CCD ID: EFN
Number of entries in BioLiP: 1
Chemical formula: C17 H17 Br N2 O6 S
InChI: InChI=1S/C17H17BrN2O6S/c1-17(2)16(22)19-11-7-12(21)10(8-14(11)26-17)20-27(23,24)15-6-9(18)4-5-13(15)25-3/h4-8,20-21H,1-3H3,(H,19,22)
InChIKey: IYRFDVHTCZXWCB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3OC(C)(C)C(=O)Nc3cc2O
OpenEye OEToolkits 2.0.6CC1(C(=O)Nc2cc(c(cc2O1)NS(=O)(=O)c3cc(ccc3OC)Br)O)C
ACDLabs 12.01COc1c(cc(cc1)Br)S(Nc3cc2OC(C)(C)C(=O)Nc2cc3O)(=O)=O
Name:5-bromo-N-(6-hydroxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide
ChEMBL: CHEMBL4287753
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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