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BioLiP

PDB CCD ID: XTF
Number of entries in BioLiP: 0
Chemical formula: C12 H16 F N2 O7 P
InChI: InChI=1S/C12H16FN2O7P/c1-6-4-15(12(18)14-11(6)17)8-3-2-7(10(16)9(8)13)5-22-23(19,20)21/h2-4,7-10,16H,5H2,1H3,(H,14,17,18)(H2,19,20,21)/t7-,8-,9+,10-/m1/s1
InChIKey: SCEMIIMDMHPBIC-DOLQZWNJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC1=CN([CH]2C=C[CH](CO[P](O)(O)=O)[CH](O)[CH]2F)C(=O)NC1=O
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)[C@@H]2C=C[C@@H]([C@H]([C@H]2F)O)COP(=O)(O)O
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)C2C=CC(C(C2F)O)COP(=O)(O)O
ACDLabs 12.01O=P(O)(O)OCC2C=CC(N1C=C(C(=O)NC1=O)C)C(F)C2O
CACTVS 3.370CC1=CN([C@@H]2C=C[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2F)C(=O)NC1=O
Name:[(1R,4R,5S,6R)-5-fluoro-6-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate
ZINC: ZINC000098209620
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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