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- ChemComp-YQS: [[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin... -

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Basic information

EntryDatabase: PDB chemical components / ID: YQS
NameName: [[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphoryl] phosphono hydrogen phosphate

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Chemical information

Composition
Formula: C10H17N2O13P3S / Number of atoms: 46 / Formula weight: 498.234 / Formal charge: 0
Others

7m4k

Type: non-polymer / PDB classification: HETAIN / Three letter code: YQS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7M4K
History
Create componentMar 23, 2021
Initial releaseJul 6, 2022
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

CACTVS 3.385CC1=CN([CH]2C[CH](O)[CH](CO[P](S)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(OP(=O)(O)OP(=O)(O)O)S)O

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SMILES CANONICAL

CACTVS 3.385CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@@](S)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@@](=O)(OP(=O)(O)OP(=O)(O)O)S)O

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InChI

InChI 1.03InChI=1S/C10H17N2O13P3S/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(23-8)4-22-28(21,29)25-27(19,20)24-26(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,29)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+,28-/m0/s1

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InChIKey

InChI 1.03PXHHTOSRELKWOE-ISVKTPMGSA-N

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PDB entries

Showing all 1 items

PDB-7m4k:
DNA Polymerase Lambda, TTPaS:At Ca2+ Ground State Ternary Complex

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