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BioLiP

PDB CCD ID: 1EG
Number of entries in BioLiP: 2
Chemical formula: C15 H21 N7 O10 S
InChI: InChI=1S/C15H21N7O10S/c16-5(1-2-7(23)24)12(27)21-33(29,30)31-3-6-9(25)10(26)14(32-6)22-4-18-8-11(22)19-15(17)20-13(8)28/h4-6,9-10,14,25-26H,1-3,16H2,(H,21,27)(H,23,24)(H3,17,19,20,28)/t5-,6+,9+,10+,14+/m0/s1
InChIKey: OSXZSDHEDNMZPJ-UFIIOMENSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CCC(=O)O)N)O)O)NC(=NC2=O)N
ACDLabs 12.01O=C(O)CCC(N)C(=O)NS(=O)(=O)OCC3OC(n1cnc2c1NC(=NC2=O)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CCC(=O)O)N)O)O)NC(=NC2=O)N
CACTVS 3.370N[C@@H](CCC(O)=O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)N=C(N)Nc23
CACTVS 3.370N[CH](CCC(O)=O)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)N=C(N)Nc23
Name:5'-O-(L-alpha-glutamylsulfamoyl)guanosine
ChEMBL: CHEMBL3596585
ZINC: ZINC000095920936
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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