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BioLiP

PDB CCD ID: HP8
Number of entries in BioLiP: 2
Chemical formula: C17 H18 N6 O9 S
InChI: InChI=1S/C17H18N6O9S/c18-14-10-15(20-5-19-14)23(6-21-10)17-13(27)12(26)9(32-17)4-31-33(29,30)22-16(28)7-2-1-3-8(24)11(7)25/h1-3,5-6,9,12-13,17,24-27H,4H2,(H,22,28)(H2,18,19,20)/t9-,12-,13-,17-/m1/s1
InChIKey: DDOFAAYVEMVKLG-DMEFTLKTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4cccc(O)c4O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=C(c1cccc(O)c1O)NS(=O)(=O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)c4cccc(O)c4O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.0c1cc(c(c(c1)O)O)C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
OpenEye OEToolkits 1.7.0c1cc(c(c(c1)O)O)C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
Name:5'-O-{[(2,3-dihydroxyphenyl)carbonyl]sulfamoyl}adenosine;
5'-O-[N-(2,3-dihydroxybenzoyl)sulfamoyl] adenosine
ChEMBL: CHEMBL1162041
ZINC: ZINC000028865812
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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