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BioLiP

PDB CCD ID: NB8
Number of entries in BioLiP: 1
Chemical formula: C14 H20 N7 O10 P
InChI: InChI=1S/C14H20N7O10P/c15-5(1-7(22)20-26)14(25)31-32(27,28)29-2-6-9(23)10(24)13(30-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-6,9-10,13,23-24,26H,1-2,15H2,(H,20,22)(H,27,28)(H2,16,17,18)/t5-,6+,9+,10+,13+/m0/s1
InChIKey: LNQDDLRGTAFRLA-VWJPMABRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OC(=O)[C@H](CC(=O)NO)N)O)O)N
OpenEye OEToolkits 1.6.1c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)C(CC(=O)NO)N)O)O)N
ACDLabs 10.04O=C(NO)CC(N)C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.352N[CH](CC(=O)NO)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.352N[C@@H](CC(=O)NO)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Name:5'-O-[(R)-{[(2S)-2-amino-4-(hydroxyamino)-4-oxobutanoyl]oxy}(hydroxy)phosphoryl]adenosine
ZINC: ZINC000058650246
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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