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BioLiP

PDB CCD ID: DWN
Number of entries in BioLiP: 1
Chemical formula: C16 H25 N3 O13 P2
InChI: InChI=1S/C16H25N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-13,20H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9+,10+,11-,12-,13-/m1/s1
InChIKey: IVWGOICUSBJICO-KISRQWFGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H]1C(=O)[C@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)N
ACDLabs 12.01O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(=O)C(N)C3)C)O)O)C
CACTVS 3.370C[CH]1O[CH](C[CH](N)C1=O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O
CACTVS 3.370C[C@H]1O[C@@H](C[C@H](N)C1=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O
OpenEye OEToolkits 1.7.6CC1C(=O)C(CC(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)N
Name:(2R,4S,6R)-4-amino-6-methyl-5-oxotetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate
ZINC: ZINC000098208812
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)(download the PDF file).
  • 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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