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- ChemComp-AMO: ASPARTYL-ADENOSINE-5'-MONOPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: AMO
NameName: aspartyl-adenosine-5'-monophosphate

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Chemical information

Composition
Formula: C14H19N6O10P / Number of atoms: 50 / Formula weight: 462.309 / Formal charge: 0
Others

1il2

A

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AMO / Model coordinates PDB-ID: 1IL2 / Parent comp.: A
History
Create componentNov 16, 2000
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / 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(O)CC(N)C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341N[CH](CC(O)=O)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)O)N)O)O)N

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SMILES CANONICAL

CACTVS 3.341N[C@@H](CC(O)=O)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)O)N)O)O)N

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InChI

InChI 1.03InChI=1S/C14H19N6O10P/c15-5(1-7(21)22)14(25)30-31(26,27)28-2-6-9(23)10(24)13(29-6)20-4-19-8-11(16)17-3-18-12(8)20/h3-6,9-10,13,23-24H,1-2,15H2,(H,21,22)(H,26,27)(H2,16,17,18)/t5-,6+,9+,10+,13+/m0/s1

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InChIKey

InChI 1.03QPBSGQWTJLPZNF-VWJPMABRSA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-O-[(S)-{[(2S)-2-amino-3-carboxypropanoyl]oxy}(hydroxy)phosphoryl]adenosine
OpenEye OEToolkits 1.5.0(3S)-3-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-oxo-butanoic acid

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PDB entries

Showing all 4 items

PDB-1c0a:
CRYSTAL STRUCTURE OF THE E. COLI ASPARTYL-TRNA SYNTHETASE : TRNAASP : ASPARTYL-ADENYLATE COMPLEX

PDB-1g51:
ASPARTYL TRNA SYNTHETASE FROM THERMUS THERMOPHILUS AT 2.4 A RESOLUTION

PDB-1il2:
Crystal Structure of the E. coli Aspartyl-tRNA Synthetase:Yeast tRNAasp:aspartyl-Adenylate Complex

PDB-3nem:
Aspartyl-tRNA synthetase complexed with aspartyl adenylate

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