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BioLiP

PDB CCD ID: WFH
Number of entries in BioLiP: 1
Chemical formula: C13 H19 N6 O8 P
InChI: InChI=1S/C13H19N6O8P/c1-5(13(22)23)18-28(24,25)26-2-6-8(20)9(21)12(27-6)19-4-17-7-10(14)15-3-16-11(7)19/h3-6,8-9,12,20-21H,2H2,1H3,(H,22,23)(H2,14,15,16)(H2,18,24,25)/t5-,6+,8+,9+,12+/m0/s1
InChIKey: FRQHIZTYMNUOJX-MACXSXHHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](N[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
CACTVS 3.385C[C@H](N[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)O)NP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
OpenEye OEToolkits 2.0.7CC(C(=O)O)NP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
ACDLabs 12.01O=C(O)C(C)NP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
Name:(2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}propanoic acid (non-preferred name);
Alanyl-5'-O-adenosine phosphoramidate
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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