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BioLiP

PDB CCD ID: EFM
Number of entries in BioLiP: 1
Chemical formula: C18 H19 Br N2 O6 S
InChI: InChI=1S/C18H19BrN2O6S/c1-18(2)17(22)20-11-8-14(26-4)12(9-15(11)27-18)21-28(23,24)16-7-10(19)5-6-13(16)25-3/h5-9,21H,1-4H3,(H,20,22)
InChIKey: BVPMJOFBUGYDAV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc2NC(=O)C(C)(C)Oc2cc1N[S](=O)(=O)c3cc(Br)ccc3OC
ACDLabs 12.01COc2cc1NC(=O)C(Oc1cc2NS(=O)(c3cc(Br)ccc3OC)=O)(C)C
OpenEye OEToolkits 2.0.6CC1(C(=O)Nc2cc(c(cc2O1)NS(=O)(=O)c3cc(ccc3OC)Br)OC)C
Name:5-bromo-2-methoxy-N-(6-methoxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)benzene-1-sulfonamide
ChEMBL: CHEMBL4283230
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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