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BioLiP

PDB CCD ID: IZ1
Number of entries in BioLiP: 1
Chemical formula: C27 H23 F3 N4 O5 S2
InChI: InChI=1S/C27H23F3N4O5S2/c28-27(29,30)20-7-4-8-21(14-20)40(36,37)33-22(26-31-16-23(32-26)18-5-2-1-3-6-18)13-17-9-11-19(12-10-17)24-15-25(35)34-41(24,38)39/h1-12,14,16,22,24,33H,13,15H2,(H,31,32)(H,34,35)/t22-,24-/m0/s1
InChIKey: WAMRMRXFJBBXMX-UPVQGACJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c[nH]c(n2)[C@H](Cc3ccc(cc3)[C@@H]4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)C(F)(F)F
CACTVS 3.341FC(F)(F)c1cccc(c1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)c4[nH]cc(n4)c5ccccc5
CACTVS 3.341FC(F)(F)c1cccc(c1)[S](=O)(=O)N[CH](Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)c4[nH]cc(n4)c5ccccc5
ACDLabs 10.04O=C5NS(=O)(=O)C(c1ccc(cc1)CC(c3nc(c2ccccc2)cn3)NS(=O)(=O)c4cccc(c4)C(F)(F)F)C5
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c[nH]c(n2)C(Cc3ccc(cc3)C4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)C(F)(F)F
Name:N-[(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-(4-phenyl-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
ZINC: ZINC000028977758
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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