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- ChemComp-CSV: O-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4-hydroxy-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: CSV
NameName: O-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] O-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran- ...Name: O-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] O-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl} hydrogen (S)-phosphorothioate

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Chemical information

Composition
Formula: C18H24N5O12PS / Number of atoms: 61 / Formula weight: 565.448 / Formal charge: 0
Others

4dw5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CSV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DW5
History
Create componentMar 6, 2012
External linksUniChem / ChemSpider / PubChem_TPharma / 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)(S)OC4C(OC(N3C(=O)N=C(N)C=C3)C4O)CO
CACTVS 3.370NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O[P](S)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=O)NC4=O)[CH]2O
OpenEye OEToolkits 1.7.6C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)S)O

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SMILES CANONICAL

CACTVS 3.370NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O[P@](S)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)[C@H]2O
OpenEye OEToolkits 1.7.6C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O[P@](=O)(OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)S)O

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InChI

InChI 1.03InChI=1S/C18H24N5O12PS/c19-9-1-3-22(17(29)20-9)16-13(28)14(7(5-24)33-16)35-36(31,37)32-6-8-11(26)12(27)15(34-8)23-4-2-10(25)21-18(23)30/h1-4,7-8,11-16,24,26-28H,5-6H2,(H,31,37)(H2,19,20,29)(H,21,25,30)/t7-,8-,11-,12-,13-,14-,15-,16-,36+/m1/s1

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InChIKey

InChI 1.03VZQLNJPTHATNOF-OXIRAOGTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01O-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] O-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl} hydrogen (S)-phosphorothioate
OpenEye OEToolkits 1.7.61-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-sulfanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]pyrimidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-4dw5:
Crystal structure of the glycoprotein Erns from the pestivirus BVDV-1 in complex with a non-cleavable CpU dinucleotide

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