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- ChemComp-DRM: {[(1R,2S)-2-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)CYCLOPENTYL]... -

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Basic information

EntryDatabase: PDB chemical components / ID: DRM
NameName: {[(1R,2S)-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}methylphosphonic acid
Synonyms: 1-TRANS-(2-PHOSPHONOMETHOXYCYCLOPENTYL)URACIL; PMCP-U

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Chemical information

Composition
Formula: C10H15N2O6P / Number of atoms: 34 / Formula weight: 290.21 / Formal charge: 0
Others

1q92

DU

Type: DNA LINKING / PDB classification: ATOMN / One letter code: U / Three letter code: DRM / Model coordinates PDB-ID: 1Q92 / Parent comp.: DU
History
Create componentSep 17, 2003
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 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 10.04O=P(O)(O)COC2CCCC2N1C=CC(=O)NC1=O
CACTVS 3.341O[P](O)(=O)CO[CH]1CCC[CH]1N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.5.0C1CC(C(C1)OCP(=O)(O)O)N2C=CC(=O)NC2=O

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SMILES CANONICAL

CACTVS 3.341O[P](O)(=O)CO[C@@H]1CCC[C@H]1N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.5.0C1C[C@H]([C@@H](C1)OCP(=O)(O)O)N2C=CC(=O)NC2=O

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InChI

InChI 1.03InChI=1S/C10H15N2O6P/c13-9-4-5-12(10(14)11-9)7-2-1-3-8(7)18-6-19(15,16)17/h4-5,7-8H,1-3,6H2,(H,11,13,14)(H2,15,16,17)/t7-,8-/m1/s1

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InChIKey

InChI 1.03KKXMDNJBVSYDQL-HTQZYQBOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04({[(1R,2R)-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}methyl)phosphonic acid
OpenEye OEToolkits 1.5.0[(1R,2R)-2-(2,4-dioxopyrimidin-1-yl)cyclopentyl]oxymethylphosphonic acid

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PDB entries

Showing all 1 items

PDB-1q92:
Crystal structure of human mitochondrial deoxyribonucleotidase in complex with the inhibitor PMcP-U

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