SEQ2FUN

BioLiP

PDB CCD ID: EP4
Number of entries in BioLiP: 1
Chemical formula: C12 H18 N6 O3
InChI: InChI=1S/C12H18N6O3/c1-17(2)3-6-8(19)9(20)12(21-6)18-5-16-7-10(13)14-4-15-11(7)18/h4-6,8-9,12,19-20H,3H2,1-2H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
InChIKey: SLNWRDWGFHZRAQ-WOUKDFQISA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN(C)C)N
OpenEye OEToolkits 1.7.6CN(C)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
OpenEye OEToolkits 1.7.6CN(C)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.370CN(C)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
Name:5'-deoxy-5'-(dimethylamino)adenosine
ChEMBL: CHEMBL472733
ZINC: ZINC000040914070
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).