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- ChemComp-4AD: 4-AMINO-1,4-DIOXOBUTAN-2-AMINIUM ADENOSINE-5'-MONOPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: 4AD
NameName: 4-amino-1,4-dioxobutan-2-aminium adenosine-5'-monophosphate
Synonyms: ASNAMP

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Chemical information

Composition
Formula: C14H21N7O9P / Number of atoms: 52 / Formula weight: 462.332 / Formal charge: 1
Others

1x54

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4AD / Model coordinates PDB-ID: 1X54
History
Create componentMay 20, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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(N)CC(C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)[NH3+]
CACTVS 3.341NC(=O)C[CH]([NH3+])C(=O)O[P](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)COP(=O)(O)OC(=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)O[P@@](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)CO[P@@](=O)(O)OC(=O)[C@H](CC(=O)N)[NH3+])O)O)N

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InChI

InChI 1.03InChI=1S/C14H20N7O9P/c15-5(1-7(16)22)14(25)30-31(26,27)28-2-6-9(23)10(24)13(29-6)21-4-20-8-11(17)18-3-19-12(8)21/h3-6,9-10,13,23-24H,1-2,15H2,(H2,16,22)(H,26,27)(H2,17,18,19)/p+1/t5-,6+,9+,10+,13+/m0/s1

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InChIKey

InChI 1.03BZHVCXQAFQWXPZ-VWJPMABRSA-O

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SYSTEMATIC NAME

ACDLabs 10.045'-O-[(R)-{[(2S)-4-amino-2-ammonio-4-oxobutanoyl]oxy}(hydroxy)phosphoryl]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]methoxy-hydroxy-phosphoryl]oxy-1,4-dioxo-butan-2-yl]azanium

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PDB entries

Showing all 3 items

PDB-1x54:
Crystal structure of asparaginyl-tRNA synthetase from Pyrococcus horikoshii complexed with asparaginyl-adenylate

PDB-3m4p:
Entamoeba histolytica asparaginyl-tRNA synthetase (AsnRS) in complex with asparaginyl-adenylate

PDB-8h53:
Human asparaginyl-tRNA synthetase in complex with asparagine-AMP

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