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- ChemComp-MDS: N-[METHIONYL]-N'-[ADENOSYL]-DIAMINOSULFONE -

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Basic information

EntryDatabase: PDB chemical components / ID: MDS
NameName: N-[methionyl]-N'-[adenosyl]-diaminosulfone

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Chemical information

Composition
Formula: C15H24N8O6S2 / Number of atoms: 55 / Formula weight: 476.531 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: MDS
History
Create componentSep 8, 2003
Modify descriptorJun 4, 2011
Initial releaseJun 26, 2013
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

ACDLabs 10.04O=C(NS(=O)(=O)NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)CCSC
CACTVS 3.341CSCC[CH](N)C(=O)N[S](=O)(=O)NCC1OC(C(O)C1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CSCCC(C(=O)NS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N

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SMILES CANONICAL

CACTVS 3.341CSCC[C@H](N)C(=O)N[S](=O)(=O)NCC1OC(C(O)C1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CSCC[C@@H](C(=O)NS(=O)(=O)NC[C@@H]1[C@@H]([C@@H]([C@H](O1)n2cnc3c2ncnc3N)O)O)N

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InChI

InChI 1.03InChI=1S/C15H24N8O6S2/c1-30-3-2-7(16)14(26)22-31(27,28)21-4-8-10(24)11(25)15(29-8)23-6-20-9-12(17)18-5-19-13(9)23/h5-8,10-11,15,21,24-25H,2-4,16H2,1H3,(H,22,26)(H2,17,18,19)/t7-,8?,10?,11?,15?/m0/s1

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InChIKey

InChI 1.03DAUQVCLMADDCHF-QWRDWHBNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-amino-N-({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfamoyl)-4-(methylsulfanyl)butanamide (non-preferred name)
OpenEye OEToolkits 1.5.0(2S)-2-amino-N-[[(2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methylsulfamoyl]-4-methylsulfanyl-butanamide

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PDB entries

Showing all 1 items

PDB-3vu8:
Metionyl-tRNA synthetase from Thermus thermophilus complexed with methionyl-adenylate analogue

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