ChemComp-LLT: L-deoxythymidine

Basic information

• Entry: Database: PDB chemical components / ID: LLT
• Name: Name: L-deoxythymidine; Synonyms: L-thymidine; beta-L-thymidine; L-dT; 2'-deoxy-L-thymidine; 1-(2-deoxy-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione
• Comment: antivirus*YM

Chemical information

Composition

Formula: C₁₀H₁₄N₂O₅ / Number of atoms: 31 / Formula weight: 242.229 / Formal charge: 0

Others

3hp1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LLT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HP1

History

Create component	Jun 4, 2009
Modify descriptor	Jun 4, 2011
Modify synonyms	May 27, 2020

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Details

SMILES

• ACDLabs 10.04: O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CO
• CACTVS 3.341: CC1=CN([CH]2C[CH](O)[CH](CO)O2)C(=O)NC1=O
• OpenEye OEToolkits 1.5.0: CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O

SMILES CANONICAL

• CACTVS 3.341: CC1=CN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O
• OpenEye OEToolkits 1.5.0: CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)CO)O

InChI

• InChI 1.03: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m1/s1

InChIKey

• InChI 1.03: IQFYYKKMVGJFEH-CSMHCCOUSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: 1-(2-deoxy-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione
• OpenEye OEToolkits 1.5.0: 1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione

PDB entries

Showing all 2 items

PDB-3hp1:
Crystal structure of human dCK R104M/D133A in complex with L-dT and ADP

PDB-3qeo:
S74E-R104M-D133A dCK variant in complex with L-deoxythymidine and UDP