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- ChemComp-NSS: 5'-O-[N-(L-ASPARAGINYL)SULFAMOYL]ADENOSINE -

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Basic information

EntryDatabase: PDB chemical components / ID: NSS
NameName: 5'-O-[N-(L-asparaginyl)sulfamoyl]adenosine / Synonyms: ASN-SA

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Chemical information

Composition
Formula: C14H21N8O8S / Number of atoms: 52 / Formula weight: 461.43 / Formal charge: 1
Others

1x55

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NSS / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 1X55
History
Create componentMay 25, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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(N)CC(C(=O)NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)[NH3+]
CACTVS 3.341NC(=O)C[CH]([NH3+])C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CC(=O)N)[NH3+])O)O)N

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SMILES CANONICAL

CACTVS 3.341NC(=O)C[C@H]([NH3+])C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CC(=O)N)[NH3+])O)O)N

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InChI

InChI 1.03InChI=1S/C14H20N8O8S/c15-5(1-7(16)23)13(26)21-31(27,28)29-2-6-9(24)10(25)14(30-6)22-4-20-8-11(17)18-3-19-12(8)22/h3-6,9-10,14,24-25H,1-2,15H2,(H2,16,23)(H,21,26)(H2,17,18,19)/p+1/t5-,6+,9+,10+,14+/m0/s1

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InChIKey

InChI 1.03MOAVDHSPHZUJSX-UFIIOMENSA-O

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SYSTEMATIC NAME

ACDLabs 10.045'-O-{[(2S)-4-amino-2-ammonio-4-oxobutanoyl]sulfamoyl}adenosine
OpenEye OEToolkits 1.5.0[(2S)-4-amino-1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxysulfonylamino]-1,4-dioxo-butan-2-yl]azanium

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PDB entries

Showing all 3 items

PDB-1x55:
Crystal structure of asparaginyl-tRNA synthetase from Pyrococcus horikoshii complexed with asparaginyl-adenylate analogue

PDB-2xgt:
Asparaginyl-tRNA synthetase from Brugia malayi complexed with the sulphamoyl analogue of asparaginyl-adenylate

PDB-8tc8:
Human asparaginyl-tRNA synthetase bound to adenosine 5'-sulfamate

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