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BioLiP

PDB CCD ID: 8OD
Number of entries in BioLiP: 6
Chemical formula: C10 H15 N5 O11 P2
InChI: InChI=1S/C10H15N5O11P2/c11-7-4-8(13-2-12-7)15(10(18)14-4)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,14,18)(H,22,23)(H2,11,12,13)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
InChIKey: RKHXUJRVBUXHAN-UUOKFMHZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)N(C(=O)N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2N([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)C(=O)Nc12
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC3OC(N2C(=O)Nc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)N(C(=O)N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2N([CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)C(=O)Nc12
Name:[(2R,3S,4R,5R)-5-(6-azanyl-8-oxo-7H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate
ZINC: ZINC000064746679
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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