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BioLiP

PDB CCD ID: YTI
Number of entries in BioLiP: 0
Chemical formula: C9 H13 N2 O7 P
InChI: InChI=1S/C9H13N2O7P/c1-5-3-11(9(13)10-8(5)12)7-2-6(4-17-7)18-19(14,15)16/h3,6-7H,2,4H2,1H3,(H,10,12,13)(H2,14,15,16)/t6-,7-/m1/s1
InChIKey: KKIOPTSGYFLUCQ-RNFRBKRXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=CN([CH]2C[CH](CO2)O[P](O)(O)=O)C(=O)NC1=O
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)C2CC(CO2)OP(=O)(O)O
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)[C@H]2C[C@H](CO2)OP(=O)(O)O
CACTVS 3.385CC1=CN([C@H]2C[C@H](CO2)O[P](O)(O)=O)C(=O)NC1=O
ACDLabs 12.01O=P(O)(O)OC1COC(C1)N1C=C(C)C(=O)NC1=O
Name:(3R,5R)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-3-yl dihydrogen phosphate
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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