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BioLiP

PDB CCD ID: 3F5
Number of entries in BioLiP: 1
Chemical formula: C13 H19 N7 O5
InChI: InChI=1S/C13H19N7O5/c1-16-13-19-7-10(15)17-4-18-11(7)20(13)12-9(23)8(22)5(25-12)2-24-3-6(14)21/h4-5,8-9,12,22-23H,2-3H2,1H3,(H2,14,21)(H,16,19)(H2,15,17,18)/t5-,8-,9-,12-/m1/s1
InChIKey: YTEPWBADDXGTBX-JJNLEZRASA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N)COCC3OC(n2c(nc1c(ncnc12)N)NC)C(O)C3O
CACTVS 3.370CNc1nc2c(N)ncnc2n1[CH]3O[CH](COCC(N)=O)[CH](O)[CH]3O
CACTVS 3.370CNc1nc2c(N)ncnc2n1[C@@H]3O[C@H](COCC(N)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.0CNc1nc2c(ncnc2n1C3C(C(C(O3)COCC(=O)N)O)O)N
OpenEye OEToolkits 1.7.0CNc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COCC(=O)N)O)O)N
Name:5'-O-(2-amino-2-oxoethyl)-8-(methylamino)adenosine
ChEMBL: CHEMBL1614761
ZINC: ZINC000064436993
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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