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- ChemComp-P5A: '5'-O-(N-(L-PROLYL)-SULFAMOYL)ADENOSINE -

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Basic information

EntryDatabase: PDB chemical components / ID: P5A
NameName: '5'-O-(N-(L-prolyl)-sulfamoyl)adenosine

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Chemical information

Composition
Formula: C15H21N7O7S / Number of atoms: 51 / Formula weight: 443.435 / Formal charge: 0
Others

1nj5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P5A / Model coordinates PDB-ID: 1NJ5
History
Create componentJan 7, 2003
Modify descriptorJun 4, 2011
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)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C4NCCC4
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)[CH]4CCCN4)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C4CCCN4)O)O)N

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)[C@@H]4CCCN4)[C@@H](O)[C@H]3O
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]4CCCN4)O)O)N

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InChI

InChI 1.03InChI=1S/C15H21N7O7S/c16-12-9-13(19-5-18-12)22(6-20-9)15-11(24)10(23)8(29-15)4-28-30(26,27)21-14(25)7-2-1-3-17-7/h5-8,10-11,15,17,23-24H,1-4H2,(H,21,25)(H2,16,18,19)/t7-,8+,10+,11+,15+/m0/s1

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InChIKey

InChI 1.03LKVJEMXWEODCAY-JVEUSOJLSA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-O-(L-prolylsulfamoyl)adenosine
OpenEye OEToolkits 1.5.0[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl N-[(2S)-pyrrolidin-2-yl]carbonylsulfamate

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PDB entries

Showing all 4 items

PDB-1h4s:
Prolyl-tRNA synthetase from Thermus thermophilus complexed with tRNApro(CGG) and a prolyl-adenylate analogue

PDB-1nj5:
Crystal structure of Prolyl-tRNA Synthetase from Methanothermobacter thermautotrophicus bound to proline sulfamoyl adenylate

PDB-2i4m:
Rhodopseudomonas palustris prolyl-tRNA synthetase in complex with ProAMS

PDB-2j3l:
Prolyl-tRNA synthetase from Enterococcus faecalis complexed with a prolyl-adenylate analogue ('5'-O-(N-(L-PROLYL)-SULFAMOYL)ADENOSINE)

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