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BioLiP

PDB CCD ID: GPV
Number of entries in BioLiP: 1
Chemical formula: C10 H13 I N2 O7
InChI: InChI=1S/C10H13IN2O7/c11-3-1-13(10(19)12-8(3)18)9-7(17)6(16)5(15)4(2-14)20-9/h1,4-7,9,14-17H,2H2,(H,12,18,19)/t4-,5-,6+,7-,9-/m1/s1
InChIKey: NKQVRMXGIOZKRJ-XSEHCYKFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2C1=C(C(=O)NC(=O)N1C2C(C(C(C(O2)CO)O)O)O)I
OpenEye OEToolkits 1.7.2C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)I
ACDLabs 12.01IC1=CN(C(=O)NC1=O)C2OC(C(O)C(O)C2O)CO
CACTVS 3.370OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2C=C(I)C(=O)NC2=O
CACTVS 3.370OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)N2C=C(I)C(=O)NC2=O
Name:1-(beta-D-glucopyranosyl)-5-iodopyrimidine-2,4(1H,3H)-dione;
1-(beta-D-glucosyl)-5-iodopyrimidine-2,4(1H,3H)-dione;
1-(D-glucosyl)-5-iodopyrimidine-2,4(1H,3H)-dione;
1-(glucosyl)-5-iodopyrimidine-2,4(1H,3H)-dione
ChEMBL: CHEMBL2040853
ZINC: ZINC000084671507
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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