SEQ2FUN

BioLiP

PDB CCD ID: A1BVA
Number of entries in BioLiP: 1
Chemical formula: C14 H22 N8 O7 S
InChI: InChI=1S/C14H22N8O7S/c1-5(15)7(16)13(25)21-30(26,27)28-2-6-9(23)10(24)14(29-6)22-4-20-8-11(17)18-3-19-12(8)22/h3-7,9-10,14,23-24H,2,15-16H2,1H3,(H,21,25)(H2,17,18,19)/t5-,6-,7+,9-,10-,14-/m1/s1
InChIKey: MASQMYRALSQMDU-CKTDUXNWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(C(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N)N
OpenEye OEToolkits 3.1.0.0C[C@H]([C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N)N
CACTVS 3.385C[CH](N)[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.385C[C@@H](N)[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 14.52CC(N)C(N)C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
Name:5'-O-{[(2S,3R)-2,3-diaminobutanoyl]sulfamoyl}adenosine
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).