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BioLiP Library

PDB CCD ID: IZ3
Number of entries in BioLiP: 1
Chemical formula: C27 H22 F2 N4 O5 S2
InChI: InChI=1S/C27H22F2N4O5S2/c28-20-5-3-6-22(14-20)39(35,36)32-24(27-30-16-21(31-27)13-19-4-1-2-7-23(19)29)12-17-8-10-18(11-9-17)25-15-26(34)33-40(25,37)38/h1-11,14,24-25,32H,12-13,15H2,(H,33,34)/t24-,25-/m0/s1
InChIKey: VAXRFGMVKHOGJO-DQEYMECFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CC2=C=NC(=N2)[C@H](Cc3ccc(cc3)[C@@H]4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)F)F
CACTVS 3.341Fc1cccc(c1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)C4=NC(=C=N4)Cc5ccccc5F
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CC2=C=NC(=N2)C(Cc3ccc(cc3)C4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)F)F
CACTVS 3.341Fc1cccc(c1)[S](=O)(=O)N[CH](Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)C4=NC(=C=N4)Cc5ccccc5F
Name:3-fluoro-N-[(1S)-1-[4-[(2-fluorophenyl)methyl]imidazol-2-yl]-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]benzenesulfonamide
ZINC: ZINC000584905605
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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