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BioLiP

PDB CCD ID: ULF
Number of entries in BioLiP: 0
Chemical formula: C11 H14 F N2 O8 P
InChI: InChI=1S/C11H14FN2O8P/c12-5-3-11(4-21-23(18,19)20)8(16)7(5)9(22-11)14-2-1-6(15)13-10(14)17/h1-2,5,7-9,16H,3-4H2,(H,13,15,17)(H2,18,19,20)/t5-,7-,8+,9-,11-/m1/s1
InChIKey: INQRQYVGAIORTC-QVPLNXPXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1C(C2C(C1(OC2N3C=CC(=O)NC3=O)COP(=O)(O)O)O)F
CACTVS 3.370O[C@H]1[C@H]2[C@H](F)C[C@]1(CO[P](O)(O)=O)O[C@H]2N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.7.6C1[C@H]([C@@H]2[C@@H]([C@]1(O[C@H]2N3C=CC(=O)NC3=O)COP(=O)(O)O)O)F
ACDLabs 12.01O=P(O)(O)OCC23OC(N1C(=O)NC(=O)C=C1)C(C(F)C2)C3O
CACTVS 3.370O[CH]1[CH]2[CH](F)C[C]1(CO[P](O)(O)=O)O[CH]2N3C=CC(=O)NC3=O
Name:[(1R,3R,4R,5R,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-5-fluoro-7-hydroxy-2-oxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate
ZINC: ZINC000098209496
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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