Chemical Components in the PDB

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ETV : Summary

Code

ETV

One-letter code

X

Molecule name

4-AMINO-5-FLUORO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-YL]PYRIMIDIN-2(1H)-ONE

Synonyms

5-FLUORO-(-)-L-2',3'-DIDEOXY-3'-THIACYTIDINE
(-)-BETA-2',3'-DIDEOXY-5-FLUORO-3'-THIACYTIDINE
EMTRICITABINE
EMTRIVA

Systematic names

ProgramVersionName
ACDLabs 10.04 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-one
OpenEye OEToolkits 1.5.0 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one

Formula

C8 H10 F N3 O3 S

Formal charge

0

Molecular weight

247.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC=1C(=NC(=O)N(C=1)C2OC(SC2)CO)N
SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1F)[CH]2CS[CH](CO)O2
SMILES OpenEye OEToolkits 1.5.0 C1C(OC(S1)CO)N2C=C(C(=NC2=O)N)F
Canonical SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@H](O[C@H](S1)CO)N2C=C(C(=NC2=O)N)F

IUPAC 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

IUPAC InChI key

XQSPYNMVSIKCOC-NTSWFWBYSA-N
ETV

wwPDB Information

Atom count

26 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-10-26

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned