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- ChemComp-LAD: ADENOSINE-5'-[LYSYL-PHOSPHATE] -

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Basic information

EntryDatabase: PDB chemical components / ID: LAD
NameName: adenosine-5'-[lysyl-phosphate]

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Chemical information

Composition
Formula: C16H26N7O8P / Number of atoms: 58 / Formula weight: 475.394 / Formal charge: 0
Others

1e1t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LAD / Model coordinates PDB-ID: 1E1T
History
Create componentMay 11, 2000
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(OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)CCCCN
CACTVS 3.341NCCCC[CH](N)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(CCCCN)N)O)O)N

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SMILES CANONICAL

CACTVS 3.341NCCCC[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 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OC(=O)[C@H](CCCCN)N)O)O)N

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InChI

InChI 1.03InChI=1S/C16H26N7O8P/c17-4-2-1-3-8(18)16(26)31-32(27,28)29-5-9-11(24)12(25)15(30-9)23-7-22-10-13(19)20-6-21-14(10)23/h6-9,11-12,15,24-25H,1-5,17-18H2,(H,27,28)(H2,19,20,21)/t8-,9+,11+,12+,15+/m0/s1

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InChIKey

InChI 1.03RZWIOOBQBMRZTQ-OPYVMVOTSA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-O-[(R)-{[(2S)-2,6-diaminohexanoyl]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)-2,6-diaminohexanoate

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PDB entries

Showing all 3 items

PDB-1e1t:
LYSYL-TRNA SYNTHETASE (LYSU) HEXAGONAL FORM COMPLEXED WITH THE LYSYL_ADENYLATE INTERMEDIATE

PDB-4up7:
Crystal structure of Entamoeba histolytica lysyl-tRNA synthetase in complex with lysyl-adenylate

PDB-7wew:
Structure of adenylation domain of epsilon-poly-L-lysine synthase

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