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- ChemComp-AZZ: 3'-azido-3'-deoxythymidine -

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Basic information

EntryDatabase: PDB chemical components / ID: AZZ
NameName: 3'-azido-3'-deoxythymidine / Synonyms: Azidothymidine; Zidovudine

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Chemical information

Composition
Formula: C10H13N5O4 / Number of atoms: 32 / Formula weight: 267.241 / Formal charge: 0
Others

3b9l

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: AZZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3B9L
History
Create componentNov 14, 2007
Modify descriptorJun 4, 2011
Modify synonymsJul 12, 2012
Modify synonymsJun 5, 2020
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 12.01O=C1NC(=O)N(C=C1C)C2OC(C(\N=[N+]=[N-])C2)CO
CACTVS 3.370CC1=CN([CH]2C[CH](N=[N+]=[N-])[CH](CO)O2)C(=O)NC1=O
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-]

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SMILES CANONICAL

CACTVS 3.370CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]

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InChI

InChI 1.03InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1

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InChIKey

InChI 1.03HBOMLICNUCNMMY-XLPZGREQSA-N

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SYSTEMATIC NAME

ACDLabs 12.013'-azido-3'-deoxythymidine
OpenEye OEToolkits 1.7.61-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione

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PDB entries

Showing all 5 items

PDB-2jj8:
Structural Studies of Nucleoside Analog and Feedback Inhibitor Binding to Drosophila Melanogaster Multisubstrate Deoxyribonucleoside Kinase

PDB-3b9l:
Human serum albumin complexed with myristate and AZT

PDB-3b9m:
Human serum albumin complexed with myristate, 3'-azido-3'-deoxythymidine (AZT) and salicylic acid

PDB-3bcr:
Glycogen Phosphorylase b in complex with AZT

PDB-4lhm:
Thymidine phosphorylase from E.coli with 3'-azido-3'-deoxythymidine

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