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BioLiP

PDB CCD ID: 8OX
Number of entries in BioLiP: 1
Chemical formula: C10 H13 N5 O5
InChI: InChI=1S/C10H13N5O5/c11-7-4-8(13-2-12-7)15(10(19)14-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H,14,19)(H2,11,12,13)/t3-,5-,6-,9-/m1/s1
InChIKey: UEHOMUNTZPIBIL-UUOKFMHZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Nc1ncnc2N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)Nc12
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)N(C(=O)N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)N(C(=O)N2)C3C(C(C(O3)CO)O)O)N
ACDLabs 12.01O=C2Nc1c(ncnc1N2C3OC(C(O)C3O)CO)N
CACTVS 3.370Nc1ncnc2N([CH]3O[CH](CO)[CH](O)[CH]3O)C(=O)Nc12
Name:6-azanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one;
8-oxoadenosine
ChEMBL: CHEMBL1614817
ZINC: ZINC000005163021
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)(download the PDF file).
  • 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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