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- ChemComp-LAQ: 5'-O-[(R)-({5-[(3R)-1,2-DITHIOLAN-3-YL]PENTANOYL}OXY)(HYDROXY)PHO... -

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Basic information

EntryDatabase: PDB chemical components / ID: LAQ
NameName: 5'-O-[(R)-({5-[(3R)-1,2-dithiolan-3-yl]pentanoyl}oxy)(hydroxy)phosphoryl]adenosine
Synonyms: LIPOYL-AMP

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Chemical information

Composition
Formula: C18H26N5O8PS2 / Number of atoms: 60 / Formula weight: 535.532 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: LAQ / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentDec 27, 2006
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=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OC(=O)CCCCC4SSCC4
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)CCCC[CH]4CCSS4)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)CCCCC4CCSS4)O)O)N

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)OC(=O)CCCC[C@@H]4CCSS4)[C@@H](O)[C@H]3O
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)CCCC[C@@H]4CCSS4)O)O)N

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InChI

InChI 1.03InChI=1S/C18H26N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10-5-6-33-34-10/h8-11,14-15,18,25-26H,1-7H2,(H,27,28)(H2,19,20,21)/t10-,11-,14-,15-,18-/m1/s1

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InChIKey

InChI 1.03QWEGOCJRZOKSOE-ADUAKINBSA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-O-[(R)-({5-[(3R)-1,2-dithiolan-3-yl]pentanoyl}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] 5-[(3R)-1,2-dithiolan-3-yl]pentanoate

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PDB entries

Showing all 5 items

PDB-2e5a:
Crystal Structure of Bovine Lipoyltransferase in Complex with Lipoyl-AMP

PDB-3a7r:
Crystal structure of E. coli lipoate-protein ligase A in complex with lipoyl-AMP.

PDB-5icl:
Crystal structure of Enterococcus faecalis lipoate-protein ligase A (lplA-2) in complex with lipoyl-AMP

PDB-6jom:
Crystal structure of lipoate protein ligase from Mycoplasma hyopneumoniae

PDB-8crj:
Crystal structure of LplA1 in complex with lipoyl-AMP (Listeria monocytogenes)

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