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- ChemComp-A5A: '5'-O-(N-(L-ALANYL)-SULFAMOYL)ADENOSINE -

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Basic information

EntryDatabase: PDB chemical components / ID: A5A
NameName: '5'-O-(N-(L-alanyl)-sulfamoyl)adenosine

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Chemical information

Composition
Formula: C13H19N7O7S / Number of atoms: 47 / Formula weight: 417.398 / Formal charge: 0
Others

1nj6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A5A / Model coordinates PDB-ID: 1NJ6
History
Create componentJan 8, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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)C
CACTVS 3.341C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N

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SMILES CANONICAL

CACTVS 3.341C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)NS(=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/C13H19N7O7S/c1-5(14)12(23)19-28(24,25)26-2-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22H,2,14H2,1H3,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1

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InChIKey

InChI 1.03CWWYMWDIYBJVLP-YTMOPEAISA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-O-(L-alanylsulfamoyl)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-aminopropanoyl]sulfamate

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