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BioLiP Library

PDB CCD ID: IZ5
Number of entries in BioLiP: 1
Chemical formula: C29 H29 F N4 O5 S2
InChI: InChI=1S/C29H29FN4O5S2/c30-23-9-5-11-25(17-23)40(36,37)33-26(29-31-19-24(32-29)10-4-8-20-6-2-1-3-7-20)16-21-12-14-22(15-13-21)27-18-28(35)34-41(27,38)39/h1-3,5-7,9,11-15,17,19,26-27,33H,4,8,10,16,18H2,(H,31,32)(H,34,35)/t26-,27-/m0/s1
InChIKey: AYYVCIVIOZHWEO-SVBPBHIXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCCc2c[nH]c(n2)C(Cc3ccc(cc3)C4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)F
CACTVS 3.341Fc1cccc(c1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)c4[nH]cc(CCCc5ccccc5)n4
CACTVS 3.341Fc1cccc(c1)[S](=O)(=O)N[CH](Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)c4[nH]cc(CCCc5ccccc5)n4
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCCc2c[nH]c(n2)[C@H](Cc3ccc(cc3)[C@@H]4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)F
ACDLabs 10.04O=C5NS(=O)(=O)C(c1ccc(cc1)CC(c2nc(cn2)CCCc3ccccc3)NS(=O)(=O)c4cccc(F)c4)C5
Name:N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[4-(3-phenylpropyl)-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide
ZINC: ZINC000016052602
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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