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BioLiP

PDB CCD ID: SVS
Number of entries in BioLiP: 10
Chemical formula: C18 H22 N6 O6 S
InChI: InChI=1S/C18H22N6O6S/c19-16-13-17(21-8-20-16)24(9-22-13)18-15(27)14(26)12(30-18)7-23-31(28,29)6-5-10-3-1-2-4-11(10)25/h1-4,8-9,12,14-15,18,23,25-27H,5-7H2,(H2,19,20,21)/t12-,14-,15-,18-/m1/s1
InChIKey: NIEGSPNRJDKALY-SCFUHWHPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(c(c1)CCS(=O)(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)CCc4ccccc4O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.2c1ccc(c(c1)CCS(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O
ACDLabs 12.01O=S(=O)(NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCc4ccccc4O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)CCc4ccccc4O)[C@@H](O)[C@H]3O
Name:5'-deoxy-5'-({[2-(2-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine
ZINC: ZINC000095920813
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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