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- ChemComp-3TC: 4-AMINO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-YL]PYRIMIDI... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3TC
NameName: 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
Commentmedication, antiretroviral*YM

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Chemical information

Composition
Formula: C8H11N3O3S / Number of atoms: 26 / Formula weight: 229.256 / Formal charge: 0
Others

2noa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3TC / Model coordinates PDB-ID: 2NOA
History
Create componentOct 26, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / DailyMed / DrugBank / HMDB / KEGG_Ligand / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO)O2
OpenEye OEToolkits 1.5.0C1[C@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03JTEGQNOMFQHVDC-NKWVEPMBSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-one
OpenEye OEToolkits 1.5.04-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one

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PDB entries

Showing all 1 items

PDB-2noa:
The structure of deoxycytidine kinase complexed with lamivudine and ADP.

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