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BioLiP

PDB CCD ID: 3BH
Number of entries in BioLiP: 4
Chemical formula: C10 H14 N6 O4
InChI: InChI=1S/C10H14N6O4/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,15)(H2,11,13,14)/t3-,5-,6-,9-/m1/s1
InChIKey: DVGWFQILDUEEGX-UUOKFMHZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Nc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
CACTVS 3.341Nc1nc2c(N)ncnc2n1[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04n2c1c(ncnc1n(c2N)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(c(n2)N)C3C(C(C(O3)CO)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(c(n2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
Name:(2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;
8-aminoadenosine
ChEMBL: CHEMBL516197
ZINC: ZINC000005163030
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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