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BioLiP

PDB CCD ID: EDV
Number of entries in BioLiP: 2
Chemical formula: C12 H14 N2 O5
InChI: InChI=1S/C12H14N2O5/c1-3-7-4-14(12(18)13-10(7)17)11-6(2)9(16)8(5-15)19-11/h1,4,6,8-9,11,15-16H,5H2,2H3,(H,13,17,18)/t6-,8+,9-,11+/m0/s1
InChIKey: HBALXYGFMJGYHQ-GTQWGBSQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1C(C(OC1N2C=C(C(=O)NC2=O)C#C)CO)O
OpenEye OEToolkits 1.7.6C[C@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C#C)CO)O
ACDLabs 12.01O=C1NC(=O)N(C=C1C#C)C2OC(C(O)C2C)CO
CACTVS 3.385C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1N2C=C(C#C)C(=O)NC2=O
CACTVS 3.385C[CH]1[CH](O)[CH](CO)O[CH]1N2C=C(C#C)C(=O)NC2=O
Name:1-(2-deoxy-2-methyl-beta-D-arabinofuranosyl)-5-ethynylpyrimidine-2,4(1H,3H)-dione;
(2'S)-2'-DEOXY-2'-METHYL-5-ETHYNYLURIDINE
ZINC: ZINC000038978815
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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