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BioLiP

PDB CCD ID: GP0
Number of entries in BioLiP: 1
Chemical formula: C11 H15 F N2 O8
InChI: InChI=1S/C11H15FN2O8/c12-4-1-14(10(20)13-8(4)19)9-7(18)11(21,3-16)6(17)5(2-15)22-9/h1,5-7,9,15-18,21H,2-3H2,(H,13,19,20)/t5-,6-,7+,9-,11+/m1/s1
InChIKey: ASRLDHHNHXDEKP-RZBPYSQRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2C1=C(C(=O)NC(=O)N1C2C(C(C(C(O2)CO)O)(CO)O)O)F
OpenEye OEToolkits 1.7.2C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@]([C@@H]([C@H](O2)CO)O)(CO)O)O)F
CACTVS 3.370OC[CH]1O[CH]([CH](O)[C](O)(CO)[CH]1O)N2C=C(F)C(=O)NC2=O
ACDLabs 12.01FC1=CN(C(=O)NC1=O)C2OC(C(O)C(O)(C2O)CO)CO
CACTVS 3.370OC[C@H]1O[C@H]([C@H](O)[C@](O)(CO)[C@@H]1O)N2C=C(F)C(=O)NC2=O
Name:5-fluoro-1-[3-C-(hydroxymethyl)-beta-D-glucopyranosyl]pyrimidine-2,4(1H,3H)-dione;
5-fluoro-1-[3-C-(hydroxymethyl)-beta-D-glucosyl]pyrimidine-2,4(1H,3H)-dione;
5-fluoro-1-[3-C-(hydroxymethyl)-D-glucosyl]pyrimidine-2,4(1H,3H)-dione;
5-fluoro-1-[3-C-(hydroxymethyl)-glucosyl]pyrimidine-2,4(1H,3H)-dione
ZINC: ZINC000095920630
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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