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- ChemComp-ATM: 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: ATM
NameName: 3'-azido-3'-deoxythymidine-5'-monophosphate

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Chemical information

Composition
Formula: C10H14N5O7P / Number of atoms: 37 / Formula weight: 347.221 / Formal charge: 0
Others

2tmk

DT

Type: DNA LINKING / PDB classification: ATOMN / One letter code: T / Three letter code: ATM / Model coordinates PDB-ID: 2TMK / Parent comp.: DT
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=C1NC(=O)N(C=C1C)C2OC(C(\N=[N+]=[N-])C2)COP(=O)(O)O
CACTVS 3.341CC1=CN([CH]2C[CH](N=[N+]=[N-])[CH](CO[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)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)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)N=[N+]=[N-]

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InChI

InChI 1.03InChI=1S/C10H14N5O7P/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(22-8)4-21-23(18,19)20/h3,6-8H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1

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InChIKey

InChI 1.03OIFWQOKDSPDILA-XLPZGREQSA-N

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SYSTEMATIC NAME

ACDLabs 10.043'-azido-3'-deoxythymidine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.5.0[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

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