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- ChemComp-UAD: [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-di... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: UAD
NameName: [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl dihydrogen diphosphate

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Chemical information

Composition
Formula: C14H22N2O16P2 / Number of atoms: 56 / Formula weight: 536.276 / Formal charge: 0
Others

3oh3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UAD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OH3
History
Create componentAug 24, 2010
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Nikkaji / PubChem / PubChem_TPharma / ZINC / 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=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OCC(O)C(O)C3O)O)O
CACTVS 3.370O[CH]1CO[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.0C1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.370O[C@H]1CO[C@@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.7.0C1[C@@H]([C@@H]([C@H]([C@@H](O1)O[P@](=O)(O)O[P@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6+,8-,9+,10+,11+,12+,13-/m0/s1

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InChIKey

InChI 1.03DQQDLYVHOTZLOR-YDXBSWQDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
OpenEye OEToolkits 1.7.0[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-3oh3:
Protein structure of USP from L. major bound to URIDINE-5'-DIPHOSPHATE -Arabinose

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