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BioLiP

PDB CCD ID: D1M
Number of entries in BioLiP: 1
Chemical formula: C12 H14 N2 O7
InChI: InChI=1S/C12H14N2O7/c1-2-5-3-14(12(20)13-10(5)19)11-9(18)8(17)7(16)6(4-15)21-11/h1,3,6-9,11,15-18H,4H2,(H,13,19,20)/t6-,7-,8+,9-,11-/m1/s1
InChIKey: DSYJZEAWLKMMLW-ZBGLXGBJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C#CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
ACDLabs 12.01O=C1NC(=O)N(C=C1C#C)C2OC(C(O)C(O)C2O)CO
OpenEye OEToolkits 1.7.6C#CC1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)O)O
CACTVS 3.370OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)N2C=C(C#C)C(=O)NC2=O
CACTVS 3.370OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2C=C(C#C)C(=O)NC2=O
Name:5-ethynyl-1-(beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H)-dione;
5-ethynyl-1-(beta-D-glucosyl)pyrimidine-2,4(1H,3H)-dione;
5-ethynyl-1-(D-glucosyl)pyrimidine-2,4(1H,3H)-dione;
5-ethynyl-1-(glucosyl)pyrimidine-2,4(1H,3H)-dione
ChEMBL: CHEMBL2041078
ZINC: ZINC000084671503
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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