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- ChemComp-Y3U: [(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: Y3U
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-3-(4-hydroxyphenyl)propanoyl]sulfamate

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Chemical information

Composition
Formula: C19H24N4O10S / Number of atoms: 58 / Formula weight: 500.48 / Formal charge: 0
Others

6hb7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Y3U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HB7
History
Create componentAug 10, 2018
Initial releaseApr 17, 2019
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 3.385CN1C(=O)C=CN([CH]2O[CH](CO[S](=O)(=O)NC(=O)[CH](N)Cc3ccc(O)cc3)[CH](O)[CH]2O)C1=O
OpenEye OEToolkits 2.0.6CN1C(=O)C=CN(C1=O)C2C(C(C(O2)COS(=O)(=O)NC(=O)C(Cc3ccc(cc3)O)N)O)O

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)C=CN([C@@H]2O[C@H](CO[S](=O)(=O)NC(=O)[C@@H](N)Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)C1=O
OpenEye OEToolkits 2.0.6CN1C(=O)C=CN(C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COS(=O)(=O)NC(=O)[C@H](Cc3ccc(cc3)O)N)O)O

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InChI

InChI 1.03InChI=1S/C19H24N4O10S/c1-22-14(25)6-7-23(19(22)29)18-16(27)15(26)13(33-18)9-32-34(30,31)21-17(28)12(20)8-10-2-4-11(24)5-3-10/h2-7,12-13,15-16,18,24,26-27H,8-9,20H2,1H3,(H,21,28)/t12-,13+,15+,16+,18+/m0/s1

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InChIKey

InChI 1.03JZICRHJSYJTEMP-IQNGCQKYSA-N

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PDB entries

Showing all 1 items

PDB-6hb7:
Crystal structure of E. coli tyrRS in complex with 5'-O-(N-L-tyrosyl)sulfamoyl-N3-methyluridine

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