SEQ2FUN

BioLiP

PDB CCD ID: 53H
Number of entries in BioLiP: 2
Chemical formula: C16 H25 N7 O7 S
InChI: InChI=1S/C16H25N7O7S/c1-16(2,3)11(17)14(26)22-31(27,28)29-4-7-9(24)10(25)15(30-7)23-6-21-8-12(18)19-5-20-13(8)23/h5-7,9-11,15,24-25H,4,17H2,1-3H3,(H,22,26)(H2,18,19,20)/t7-,9-,10-,11+,15-/m1/s1
InChIKey: ZUUYOZYPJCVYHV-YEFHITBRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)(C)[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(C)(C)C(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N
ACDLabs 10.04O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)[C@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N
CACTVS 3.341CC(C)(C)[C@@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Name:5'-O-[(3-methyl-D-valyl)sulfamoyl]adenosine;
5'-O-(3,3-Dimethyl-2-aminobutyrylsulfamoyl) adenosine
ChEMBL: CHEMBL1230355
ZINC: ZINC000058661011
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).