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- ChemComp-L3U: [(2~{R},3~{S},4~{R},5~{R})-5-[3-methyl-2,4-bis(oxidanylidene)pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: L3U
NameName: [(2~{R},3~{S},4~{R},5~{R})-5-[3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate

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Chemical information

Composition
Formula: C16H26N4O9S / Number of atoms: 56 / Formula weight: 450.464 / Formal charge: 0
Others

6q8b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L3U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q8B
History
Create componentDec 17, 2018
Initial releaseApr 17, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)N(C)C2=O
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)NS(=O)(=O)OCC1C(C(C(O1)N2C=CC(=O)N(C2=O)C)O)O)N

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)N(C)C2=O
OpenEye OEToolkits 2.0.6CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)N(C2=O)C)O)O)N

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InChI

InChI 1.03InChI=1S/C16H26N4O9S/c1-8(2)6-9(17)14(24)18-30(26,27)28-7-10-12(22)13(23)15(29-10)20-5-4-11(21)19(3)16(20)25/h4-5,8-10,12-13,15,22-23H,6-7,17H2,1-3H3,(H,18,24)/t9-,10+,12+,13+,15+/m0/s1

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InChIKey

InChI 1.03IHQCOGYAMSEDBL-KHBBOIOASA-N

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PDB entries

Showing all 1 items

PDB-6q8b:
Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with 5'-O-(N-(L-Leucyl)-Sulfamoyl)N3-methyluridine

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