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BioLiP

PDB CCD ID: 1EI
Number of entries in BioLiP: 2
Chemical formula: C15 H20 N6 O10 S
InChI: InChI=1S/C15H20N6O10S/c16-6(1-2-8(22)23)13(26)20-32(28,29)30-3-7-10(24)11(25)15(31-7)21-5-19-9-12(21)17-4-18-14(9)27/h4-7,10-11,15,24-25H,1-3,16H2,(H,20,26)(H,22,23)(H,17,18,27)/t6-,7+,10+,11+,15+/m0/s1
InChIKey: CVAFSXWGULKSTF-WERHYGNASA-N
SMILES:
SoftwareSMILES
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)NC=Nc23
CACTVS 3.370N[CH](CCC(O)=O)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC=Nc23
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)N=CNC2=O
ACDLabs 12.01O=C(O)CCC(N)C(=O)NS(=O)(=O)OCC3OC(n2cnc1c2N=CNC1=O)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CCC(=O)O)N)O)O)N=CNC2=O
Name:5'-O-(L-alpha-glutamylsulfamoyl)inosine
ChEMBL: CHEMBL3596584
ZINC: ZINC000095920935
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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