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BioLiP

PDB CCD ID: EFL
Number of entries in BioLiP: 1
Chemical formula: C17 H17 Br N2 O5 S
InChI: InChI=1S/C17H17BrN2O5S/c1-17(2)16(21)19-12-6-5-11(9-14(12)25-17)20-26(22,23)15-8-10(18)4-7-13(15)24-3/h4-9,20H,1-3H3,(H,19,21)
InChIKey: DZFJGVOWLQYSOW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(C(=O)Nc2ccc(cc2O1)NS(=O)(=O)c3cc(ccc3OC)Br)C
ACDLabs 12.01COc1c(cc(cc1)Br)S(Nc3cc2OC(C)(C)C(=O)Nc2cc3)(=O)=O
CACTVS 3.385COc1ccc(Br)cc1[S](=O)(=O)Nc2ccc3NC(=O)C(C)(C)Oc3c2
Name:5-bromo-N-(2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide
ChEMBL: CHEMBL4288985
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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