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- ChemComp-YSA: 5'-O-[N-(L-TYROSYL)SULFAMOYL]ADENOSINE -

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Basic information

EntryDatabase: PDB chemical components / ID: YSA
NameName: 5'-O-[N-(L-tyrosyl)sulfamoyl]adenosine / Synonyms: TYROSYLADENYLATE

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Chemical information

Composition
Formula: C19H23N7O8S / Number of atoms: 58 / Formula weight: 509.493 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: YSA
History
Create componentMar 2, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / Nikkaji / PubChem / ZINC / 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 10.04O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)Cc4ccc(O)cc4
CACTVS 3.341N[CH](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N)O

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SMILES CANONICAL

CACTVS 3.341N[C@@H](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N)O

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InChI

InChI 1.03InChI=1S/C19H23N7O8S/c20-11(5-9-1-3-10(27)4-2-9)18(30)25-35(31,32)33-6-12-14(28)15(29)19(34-12)26-8-24-13-16(21)22-7-23-17(13)26/h1-4,7-8,11-12,14-15,19,27-29H,5-6,20H2,(H,25,30)(H2,21,22,23)/t11-,12+,14+,15+,19+/m0/s1

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InChIKey

InChI 1.03MJZAZMKENKZBAJ-QTOWJTHWSA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-O-(L-tyrosylsulfamoyl)adenosine
OpenEye OEToolkits 1.5.0[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]sulfamate

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PDB entries

Showing all 6 items

PDB-1vbm:
Crystal structure of the Escherichia coli tyrosyl-tRNA synthetase complexed with Tyr-AMS

PDB-1vbn:
Escherichia coli tyrosyl-tRNA synthetase mutant complexed with Tyr-AMS

PDB-2aly:
Crystal Structure of T.Thermophilus Phenylalanyl-tRNA synthetase complexed with 5'-O-[N-(L-tyrosyl)sulphamoyl]adenosine

PDB-2pid:
Crystal structure of human mitochondrial tyrosyl-tRNA synthetase in complex with an adenylate analog

PDB-5usf:
Leishmania donovani tyrosyl-tRNA synthetase in complex with nanobody and inhibitor

PDB-6i5y:
Crystal structure of E. coli tyrRS in complex with 5'-O-(N-L-tyrosyl)sulfamoyl-adenosine

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