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- ChemComp-YSU: [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-y... -

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Basic information

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

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Chemical information

Composition
Formula: C18H22N4O10S / Number of atoms: 55 / Formula weight: 486.453 / Formal charge: 0
Others

6hb6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YSU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HB6
History
Create componentAug 10, 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 3.385N[CH](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O
OpenEye OEToolkits 2.0.6c1cc(ccc1CC(C(=O)NS(=O)(=O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)N)O

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SMILES CANONICAL

CACTVS 3.385N[C@@H](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O
OpenEye OEToolkits 2.0.6c1cc(ccc1C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)N)O

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InChI

InChI 1.03InChI=1S/C18H22N4O10S/c19-11(7-9-1-3-10(23)4-2-9)16(27)21-33(29,30)31-8-12-14(25)15(26)17(32-12)22-6-5-13(24)20-18(22)28/h1-6,11-12,14-15,17,23,25-26H,7-8,19H2,(H,21,27)(H,20,24,28)/t11-,12+,14+,15+,17+/m0/s1

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InChIKey

InChI 1.03WEMPOZWVESAOCV-LMWHNAIISA-N

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PDB entries

Showing all 1 items

PDB-6hb6:
Crystal structure of E. coli tyrRS in complex with 5'-O-(N-L-tyrosyl)sulfamoyl-uridine

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