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- ChemComp-ME8: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]m... -

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Basic information

EntryDatabase: PDB chemical components / ID: ME8
NameName: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]
Synonyms: L-methionine-AMP; methionyl-adenylate

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Chemical information

Composition
Formula: C15H23N6O8PS / Number of atoms: 54 / Formula weight: 478.417 / Formal charge: 0
Others

3kfl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ME8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KFL
History
Create componentOct 30, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / Nikkaji / PubChem / PubChem_TPharma / 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 11.02O=P(OC(=O)C(N)CCSC)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.352CSCC[CH](N)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.0CSCCC(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N

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SMILES CANONICAL

CACTVS 3.352CSCC[C@H](N)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.0CSCC[C@@H](C(=O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N

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InChI

InChI 1.03InChI=1S/C15H23N6O8PS/c1-31-3-2-7(16)15(24)29-30(25,26)27-4-8-10(22)11(23)14(28-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H,25,26)(H2,17,18,19)/t7-,8+,10+,11+,14+/m0/s1

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InChIKey

InChI 1.03RZQLXQQLNKBFRX-TWBCTODHSA-N

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SYSTEMATIC NAME

ACDLabs 11.025'-O-[(S)-{[(2S)-2-amino-4-(methylsulfanyl)butanoyl]oxy}(hydroxy)phosphoryl]adenosine
OpenEye OEToolkits 1.6.1[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] (2S)-2-azanyl-4-methylsulfanyl-butanoate

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PDB entries

Showing all 4 items

PDB-3kfl:
Leishmania major methionyl-tRNA synthetase in complex with methionyladenylate and pyrophosphate

PDB-4eg3:
Trypanosoma brucei methionyl-tRNA synthetase in complex with product methionyl-adenylate

PDB-5xet:
Crystal structure of Mycobacterium tuberculosis methionyl-tRNA synthetase bound by methionyl-adenylate (Met-AMP)

PDB-6ax8:
Mycobacterium tuberculosis methionyl-tRNA synthetase in complex with methionyl-adenylate

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