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BioLiP

PDB CCD ID: LSJ
Number of entries in BioLiP: 1
Chemical formula: C25 H25 N O4 S
InChI: InChI=1S/C25H25NO4S/c1-4-20(17-9-7-11-19(15-17)26-31(3,27)28)25-21-12-5-6-13-22(21)30-16-18-10-8-14-23(29-2)24(18)25/h5-15,26H,4,16H2,1-3H3/b25-20-
InChIKey: PHIKAOOZNGLKDI-QQTULTPQSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(Nc1cccc(c1)/C(=C2/c4c(OCc3c2c(OC)ccc3)cccc4)CC)C
OpenEye OEToolkits 1.7.6CCC(=C1c2ccccc2OCc3c1c(ccc3)OC)c4cccc(c4)NS(=O)(=O)C
CACTVS 3.370CCC(\c1cccc(N[S](C)(=O)=O)c1)=C2/c3ccccc3OCc4cccc(OC)c24
OpenEye OEToolkits 1.7.6CC/C(=C/1\c2ccccc2OCc3c1c(ccc3)OC)/c4cccc(c4)NS(=O)(=O)C
CACTVS 3.370CCC(c1cccc(N[S](C)(=O)=O)c1)=C2c3ccccc3OCc4cccc(OC)c24
Name:N-{3-[(1Z)-1-(10-methoxydibenzo[b,e]oxepin-11(6H)-ylidene)propyl]phenyl}methanesulfonamide
ChEMBL: CHEMBL3120317
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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