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BioLiP

PDB CCD ID: 5AS
Number of entries in BioLiP: 1
Chemical formula: C12 H18 N6 O6 S
InChI: InChI=1S/C12H18N6O6S/c1-2-17-25(21,22)23-3-6-8(19)9(20)12(24-6)18-5-16-7-10(13)14-4-15-11(7)18/h4-6,8-9,12,17,19-20H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
InChIKey: ONCSLXAPOGUODU-WOUKDFQISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCNS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341CCN[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.341CCN[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CCNS(=O)(=O)OC[C@@H]1[C@H]([C@H](C(O1)n2cnc3c2ncnc3N)O)O
ACDLabs 10.04O=S(=O)(OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)NCC
Name:5'-O-(N-ETHYL-SULFAMOYL)ADENOSINE
DrugBank: DB02162
ZINC: ZINC000016051419
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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