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BioLiP

PDB CCD ID: 6EW
Number of entries in BioLiP: 2
Chemical formula: C23 H27 F3 N2 O4 S
InChI: InChI=1S/C23H27F3N2O4S/c1-6-27-19-10-8-17(12-20(19)32-14-22(4,5)21(27)29)28(13-23(24,25)26)33(30,31)18-9-7-15(2)16(3)11-18/h7-12H,6,13-14H2,1-5H3
InChIKey: NWOKNZFZDJIXMB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1C(=O)C(C)(C)COc2cc(ccc12)N(CC(F)(F)F)[S](=O)(=O)c3ccc(C)c(C)c3
ACDLabs 12.01O=S(c1ccc(c(c1)C)C)(N(c2ccc3c(c2)OCC(C)(C)C(N3CC)=O)CC(F)(F)F)=O
OpenEye OEToolkits 2.0.4CCN1c2ccc(cc2OCC(C1=O)(C)C)N(CC(F)(F)F)S(=O)(=O)c3ccc(c(c3)C)C
Name:N-(5-ethyl-3,3-dimethyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-8-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide
ZINC: ZINC000584904753
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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