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- ChemComp-VAA: N-[VALINYL]-N'-[ADENOSYL]-DIAMINOSUFONE -

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Basic information

EntryDatabase: PDB chemical components / ID: VAA
NameName: N-[valinyl]-N'-[adenosyl]-diaminosufone

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Chemical information

Composition
Formula: C15H24N8O6S / Number of atoms: 54 / Formula weight: 444.466 / Formal charge: 0
Others

1gax

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VAA / Model coordinates PDB-ID: 1GAX
History
Create componentJun 27, 2000
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 10.04O=C(NS(=O)(=O)NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)C(C)C
CACTVS 3.341CC(C)[CH](N)C(=O)N[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@H](N)C(=O)N[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(C)[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/C15H24N8O6S/c1-6(2)8(16)14(26)22-30(27,28)21-3-7-10(24)11(25)15(29-7)23-5-20-9-12(17)18-4-19-13(9)23/h4-8,10-11,15,21,24-25H,3,16H2,1-2H3,(H,22,26)(H2,17,18,19)/t7-,8+,10-,11-,15-/m1/s1

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InChIKey

InChI 1.03ILBDFTSSTCBHRF-CYUGOOACSA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-deoxy-5'-[(L-valylsulfamoyl)amino]adenosine
OpenEye OEToolkits 1.5.0(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methylsulfamoyl]-3-methyl-butanamide

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PDB entries

Showing all 2 items

PDB-1gax:
CRYSTAL STRUCTURE OF THERMUS THERMOPHILUS VALYL-TRNA SYNTHETASE COMPLEXED WITH TRNA(VAL) AND VALYL-ADENYLATE ANALOGUE

PDB-1ivs:
CRYSTAL STRUCTURE OF THERMUS THERMOPHILUS VALYL-TRNA SYNTHETASE COMPLEXED WITH TRNA(VAL) AND VALYL-ADENYLATE ANALOGUE

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