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- ChemComp-DSZ: 5'-O-(L-alpha-aspartylsulfamoyl)adenosine -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: DSZ
NameName: 5'-O-(L-alpha-aspartylsulfamoyl)adenosine

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Chemical information

Composition
Formula: C14H19N7O9S / Number of atoms: 50 / Formula weight: 461.407 / Formal charge: 0
Others

3r9e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DSZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3R9E
History
Create componentMar 28, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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 12.01O=C(O)CC(N)C(=O)NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.370N[CH](CC(O)=O)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CC(=O)O)N)O)O)N

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SMILES CANONICAL

CACTVS 3.370N[C@@H](CC(O)=O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CC(=O)O)N)O)O)N

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InChI

InChI 1.03InChI=1S/C14H19N7O9S/c15-5(1-7(22)23)13(26)20-31(27,28)29-2-6-9(24)10(25)14(30-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-6,9-10,14,24-25H,1-2,15H2,(H,20,26)(H,22,23)(H2,16,17,18)/t5-,6+,9+,10+,14+/m0/s1

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InChIKey

InChI 1.03KMRBRMHHDAUXAY-UFIIOMENSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-O-(L-alpha-aspartylsulfamoyl)adenosine
OpenEye OEToolkits 1.7.0(3S)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxysulfonylamino]-3-azanyl-4-oxo-butanoic acid

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PDB entries

Showing all 6 items

PDB-3r9e:
Crystal structure of Microcin C7 self immunity acetyltransferase MccE in complex with coenzyme A and aspartyl sulfamoyl adenosine (DSA)

PDB-3tlb:
Microcin C7 self immunity protein MccF in complex aspartyl sulfamoyl adenosine

PDB-4mi1:
Crystal structure of the double mutant (S112A, H303A) of B.anthracis mycrocine immunity protein (MccF) with aspartyl sulfamoyl adenylates

PDB-5usd:
Crystal structure of MccF-like protein (BA_5613) in the complex with aspartyl sulfamoyl adenylate

PDB-6sjc:
Structure of T. thermophilus AspRS in Complex with 5'-O-(N-(L-aspartyl)-sulfamoyl)adenosine

PDB-9m5o:
Plasmodium vivax aspartyl-tRNA synthetase in complex with aspartyl sulfamoyl adenosine (Asp-AMS) Complex

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