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BioLiP

PDB CCD ID: KUX
Number of entries in BioLiP: 1
Chemical formula: C18 H17 N7 O8 S
InChI: InChI=1S/C18H17N7O8S/c19-4-8-1-2-9(10(26)3-8)17(29)24-34(30,31)32-5-11-13(27)14(28)18(33-11)25-7-23-12-15(20)21-6-22-16(12)25/h1-3,6-7,11,13-14,18,26-28H,5H2,(H,24,29)(H2,20,21,22)/t11-,13-,14-,18-/m1/s1
InChIKey: WCJMOPOQHFMEGK-XWXWGSFUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1C#N)O)C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
OpenEye OEToolkits 2.0.7c1cc(c(cc1C#N)O)C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4ccc(cc4O)C#N)[C@@H](O)[C@H]3O
ACDLabs 12.01N#Cc1ccc(c(O)c1)C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)c4ccc(cc4O)C#N)[CH](O)[CH]3O
Name:5'-O-[(4-cyano-2-hydroxybenzoyl)sulfamoyl]adenosine
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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