SEQ2FUN

BioLiP

PDB CCD ID: HSS
Number of entries in BioLiP: 4
Chemical formula: C16 H21 N9 O7 S
InChI: InChI=1S/C16H21N9O7S/c17-8(1-7-2-19-4-20-7)15(28)24-33(29,30)31-3-9-11(26)12(27)16(32-9)25-6-23-10-13(18)21-5-22-14(10)25/h2,4-6,8-9,11-12,16,26-27H,1,3,17H2,(H,19,20)(H,24,28)(H2,18,21,22)/t8-,9+,11+,12+,16+/m0/s1
InChIKey: WRXPXUSZYDNAQP-LEJQEAHTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[C@@H](Cc1[nH]cnc1)C(=O)N[S](=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 1.5.0c1c([nH]cn1)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N
OpenEye OEToolkits 1.5.0c1c([nH]cn1)CC(C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N
CACTVS 3.341N[CH](Cc1[nH]cnc1)C(=O)N[S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
ACDLabs 10.04O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)Cc4cncn4
Name:5'-O-[(L-HISTIDYLAMINO)SULFONYL]ADENOSINE;
5'-O-[N-(L-HISTIDYL)SULFAMOYL]ADENOSINE
ChEMBL: CHEMBL412891
ZINC: ZINC000029486835
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).