Chemical Components in the PDB

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3TC : Summary

Code

3TC

One-letter code

X

Molecule name

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

Synonyms

(-)-L-2',3'-DIDEOXY-3'-THIACYTIDINE
LAMIVUDINE
EPIVIR

Systematic names

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

Formula

C8 H11 N3 O3 S

Formal charge

0

Molecular weight

229.256 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N=C(N)C=CN1C2OC(SC2)CO
SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1)[CH]2CS[CH](CO)O2
SMILES OpenEye OEToolkits 1.5.0 C1C(OC(S1)CO)N2C=CC(=NC2=O)N
Canonical SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO)O2
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N

IUPAC InChI

InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1

IUPAC InChI key

JTEGQNOMFQHVDC-NKWVEPMBSA-N
3TC

wwPDB Information

Atom count

26 (15 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

2011-06-04

Status

Released

Obsoleted

Not Assigned