SEQ2FUN

BioLiP

PDB CCD ID: A3T
Number of entries in BioLiP: 14
Chemical formula: C14 H21 N7 O5
InChI: InChI=1S/C14H21N7O5/c1-5(23)7(15)13(25)20-8-6(2-22)26-14(10(8)24)21-4-19-9-11(16)17-3-18-12(9)21/h3-8,10,14,22-24H,2,15H2,1H3,(H,20,25)(H2,16,17,18)/t5-,6-,7+,8-,10-,14-/m1/s1
InChIKey: JYCQZCJEBNTMCV-JHJLZTHQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C(C(=O)NC1C(OC(C1O)n2cnc3c2ncnc3N)CO)N)O
OpenEye OEToolkits 1.7.0C[C@H]([C@@H](C(=O)N[C@@H]1[C@H](O[C@H]([C@@H]1O)n2cnc3c2ncnc3N)CO)N)O
CACTVS 3.370C[CH](O)[CH](N)C(=O)N[CH]1[CH](O)[CH](O[CH]1CO)n2cnc3c(N)ncnc23
CACTVS 3.370C[C@@H](O)[C@H](N)C(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)n2cnc3c(N)ncnc23
ACDLabs 12.01O=C(NC3C(OC(n2cnc1c(ncnc12)N)C3O)CO)C(N)C(O)C
Name:3'-deoxy-3'-(L-threonylamino)adenosine
ZINC: ZINC000058631685
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).