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BioLiP

PDB CCD ID: ME6
Number of entries in BioLiP: 1
Chemical formula: C10 H17 N3 O7 P
InChI: InChI=1S/C10H16N3O7P/c1-12-8(11)2-3-13(10(12)15)9-4-6(14)7(20-9)5-19-21(16,17)18/h2-3,6-7,9,11,14H,4-5H2,1H3,(H2,16,17,18)/p+1/t6-,7+,9+/m0/s1
InChIKey: SXDBYGVVLMSJDZ-LKEWCRSYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1C[N+]1=C(C=CN(C1=O)C2CC(C(O2)COP(=O)(O)O)O)N
CACTVS 3.352C[N+]1=C(N)C=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C1=O
OpenEye OEToolkits 1.6.1C[N+]1=C(C=CN(C1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)N
CACTVS 3.352C[N+]1=C(N)C=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C1=O
Name:[(2R,3S,5R)-5-(4-azanyl-3-methyl-2-oxo-pyrimidin-3-ium-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate
ZINC: ZINC000103549611
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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