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BioLiP

PDB CCD ID: JSP
Number of entries in BioLiP: 0
Chemical formula: C10 H16 N3 O7 P
InChI: InChI=1S/C10H16N3O7P/c1-13-3-5(9(11)12-10(13)15)7-2-6(14)8(20-7)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChIKey: NSXSEZCKIMJZGT-XLPZGREQSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1(=CN(C(=O)N=C1N)C)C2CC(C(COP(=O)(O)O)O2)O
CACTVS 3.385CN1C=C([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=NC1=O)N
OpenEye OEToolkits 2.0.6CN1C=C(C(=NC1=O)N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
CACTVS 3.385CN1C=C([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=NC1=O)N
OpenEye OEToolkits 2.0.6CN1C=C(C(=NC1=O)N)C2CC(C(O2)COP(=O)(O)O)O
Name:(1R)-1-(4-amino-1-methyl-2-oxo-1,2-dihydropyrimidin-5-yl)-1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol
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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