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- ChemComp-DT: THYMIDINE-5'-MONOPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: DT
NameName: thymidine-5'-monophosphate
CommentdTMP*YM

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Chemical information

Composition
Formula: C10H15N2O8P / Number of atoms: 36 / Formula weight: 322.208 / Formal charge: 0
Others

214d

T

Type: DNA LINKING / PDB classification: ATOMN / One letter code: T / Three letter code: DT / Ideal coordinates details: OpenEye OEToolkits / Model coordinates PDB-ID: 214D / Replaces: T
History
Create componentDec 5, 2006
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(O)C2)COP(=O)(O)O
CACTVS 3.341CC1=CN([CH]2C[CH](O)[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)O

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SMILES CANONICAL

CACTVS 3.341CC1=CN([C@H]2C[C@H](O)[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)O

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InChI

InChI 1.03InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

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InChIKey

InChI 1.03GYOZYWVXFNDGLU-XLPZGREQSA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-thymidylic acid
OpenEye OEToolkits 1.5.0[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

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PDB-5cdm:
2.5A structure of QPT-1 with S.aureus DNA gyrase and DNA

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