SEQ2FUN

BioLiP

PDB CCD ID: A3G
Number of entries in BioLiP: 12
Chemical formula: C12 H17 N7 O4
InChI: InChI=1S/C12H17N7O4/c13-1-6(21)18-7-5(2-20)23-12(9(7)22)19-4-17-8-10(14)15-3-16-11(8)19/h3-5,7,9,12,20,22H,1-2,13H2,(H,18,21)(H2,14,15,16)/t5-,7-,9-,12-/m1/s1
InChIKey: XJJYXFHVLHMVGL-MUIQIWNUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NCC(=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)CN
CACTVS 3.370NCC(=O)N[CH]1[CH](O)[CH](O[CH]1CO)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)NC(=O)CN)O)N
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)CN)O)N
Name:3'-deoxy-3'-(glycylamino)adenosine
ZINC: ZINC000058631680
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).