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- ChemComp-AYB: 5'-O-[(S)-({(2S)-2-amino-6-[(propoxycarbonyl)amino]hexanoyl}oxy)(... -

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Basic information

EntryDatabase: PDB chemical components / ID: AYB
NameName: 5'-O-[(S)-({(2S)-2-amino-6-[(propoxycarbonyl)amino]hexanoyl}oxy)(hydroxy)phosphoryl]adenosine
Synonyms: NE-ALLYLOXYCARBONYL-L-LYSINE-5'-ADENOSINE MONOPHOSPHATE

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Chemical information

Composition
Formula: C20H32N7O10P / Number of atoms: 70 / Formula weight: 561.483 / Formal charge: 0
Others

2zio

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AYB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZIO
History
Create componentFeb 20, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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(OCCC)NCCCCC(N)C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341CCCOC(=O)NCCCC[CH](N)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CCCOC(=O)NCCCCC(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N

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SMILES CANONICAL

CACTVS 3.341CCCOC(=O)NCCCC[C@H](N)C(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CCCOC(=O)NCCCC[C@@H](C(=O)O[P@@](=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/C20H32N7O10P/c1-2-7-34-20(31)23-6-4-3-5-11(21)19(30)37-38(32,33)35-8-12-14(28)15(29)18(36-12)27-10-26-13-16(22)24-9-25-17(13)27/h9-12,14-15,18,28-29H,2-8,21H2,1H3,(H,23,31)(H,32,33)(H2,22,24,25)/t11-,12+,14+,15+,18+/m0/s1

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InChIKey

InChI 1.03FNGSPKAFCIGHDI-URQYDQELSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2zio:
Crystal structure of the catalytic domain of pyrrolysyl-tRNA synthetase in complex with AlocLys-AMP and PNP

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