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- ChemComp-AZT: 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-TRIPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: AZT
NameName: 3'-azido-3'-deoxythymidine-5'-triphosphate

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Chemical information

Composition
Formula: C10H16N5O13P3 / Number of atoms: 47 / Formula weight: 507.181 / Formal charge: 0
Others

8ico

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AZT / Model coordinates PDB-ID: 8ICO
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2\N=[N+]=[N-]
CACTVS 3.341CC1=CN([CH]2C[CH](N=[N+]=[N-])[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=[N+]=[N-]

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SMILES CANONICAL

CACTVS 3.341CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)N=[N+]=[N-]

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InChI

InChI 1.03InChI=1S/C10H16N5O13P3/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(26-8)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h3,6-8H,2,4H2,1H3,(H,21,22)(H,23,24)(H,12,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1

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InChIKey

InChI 1.03GLWHPRRGGYLLRV-XLPZGREQSA-N

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SYSTEMATIC NAME

ACDLabs 10.043'-azido-3'-deoxythymidine 5'-(tetrahydrogen triphosphate)
OpenEye OEToolkits 1.5.0[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate

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PDB entries

Showing all 4 items

PDB-3v4i:
Crystal structure of HIV-1 reverse transcriptase (RT) with DNA and AZTTP

PDB-5i42:
Structure of HIV-1 Reverse Transcriptase in complex with a DNA aptamer, AZTTP, and CA(2+) ion

PDB-6erm:
HIV Hexamer with ligand

PDB-8ico:
DNA POLYMERASE BETA (POL B) (E.C.2.7.7.7) COMPLEXED WITH SEVEN BASE PAIRS OF DNA; SOAKED IN THE PRESENCE OF AZT-TP (1 MILLIMOLAR) AND MNCL2 (5 MILLIMOLAR)

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