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BioLiP

PDB CCD ID: ETV
Number of entries in BioLiP: 2
Chemical formula: C8 H10 F N3 O3 S
InChI: InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1
InChIKey: XQSPYNMVSIKCOC-NTSWFWBYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(OC(S1)CO)N2C=C(C(=NC2=O)N)F
OpenEye OEToolkits 1.5.0C1[C@H](O[C@H](S1)CO)N2C=C(C(=NC2=O)N)F
ACDLabs 10.04FC=1C(=NC(=O)N(C=1)C2OC(SC2)CO)N
CACTVS 3.341NC1=NC(=O)N(C=C1F)[CH]2CS[CH](CO)O2
CACTVS 3.341NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2
Name:4-AMINO-5-FLUORO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-YL]PYRIMIDIN-2(1H)-ONE;
5-FLUORO-(-)-L-2',3'-DIDEOXY-3'-THIACYTIDINE;
(-)-BETA-2',3'-DIDEOXY-5-FLUORO-3'-THIACYTIDINE;
EMTRICITABINE;
EMTRIVA
ChEMBL: CHEMBL885
DrugBank: DB00879
ZINC: ZINC000003629271
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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