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BioLiP

PDB CCD ID: URX
Number of entries in BioLiP: 0
Chemical formula: C12 H17 N2 O8 P
InChI: InChI=1S/C12H17N2O8P/c1-6-4-12(5-21-23(18,19)20)9(16)8(6)10(22-12)14-3-2-7(15)13-11(14)17/h2-3,6,8-10,16H,4-5H2,1H3,(H,13,15,17)(H2,18,19,20)/t6-,8-,9+,10-,12-/m1/s1
InChIKey: BIKPERMTZJFCSY-VOLLVAIWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[CH]1C[C]2(CO[P](O)(O)=O)O[CH]([CH]1[CH]2O)N3C=CC(=O)NC3=O
CACTVS 3.370C[C@@H]1C[C@]2(CO[P](O)(O)=O)O[C@H]([C@H]1[C@@H]2O)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.7.0CC1CC2(C(C1C(O2)N3C=CC(=O)NC3=O)O)COP(=O)(O)O
OpenEye OEToolkits 1.7.0C[C@@H]1C[C@]2([C@H]([C@@H]1[C@@H](O2)N3C=CC(=O)NC3=O)O)COP(=O)(O)O
ACDLabs 12.01O=P(O)(O)OCC23OC(N1C(=O)NC(=O)C=C1)C(C(C2)C)C3O
Name:[(1R,3R,4R,5R,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-7-hydroxy-5-methyl-2-oxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate
ZINC: ZINC000064436734
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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