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- ChemComp-PAJ: PANTOYL ADENYLATE -

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Basic information

EntryDatabase: PDB chemical components / ID: PAJ
NameName: pantoyl adenylate

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Chemical information

Composition
Formula: C16H24N5O10P / Number of atoms: 56 / Formula weight: 477.363 / Formal charge: 0
Others

1n2h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PAJ / Model coordinates PDB-ID: 1N2H
History
Create componentNov 7, 2002
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(O)C(C)(C)CO
CACTVS 3.341CC(C)(CO)[CH](O)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(C)(CO)C(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)(CO)[C@@H](O)C(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(C)(CO)[C@H](C(=O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O

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InChI

InChI 1.03InChI=1S/C16H24N5O10P/c1-16(2,4-22)11(25)15(26)31-32(27,28)29-3-7-9(23)10(24)14(30-7)21-6-20-8-12(17)18-5-19-13(8)21/h5-7,9-11,14,22-25H,3-4H2,1-2H3,(H,27,28)(H2,17,18,19)/t7-,9-,10-,11+,14-/m1/s1

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InChIKey

InChI 1.03GDPVENOGSVMRJL-FSRKKXLISA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-O-[(R)-{[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]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] (2R)-2,4-dihydroxy-3,3-dimethyl-butanoate

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PDB entries

Showing all 3 items

PDB-1n2h:
Crystal Structure of a Pantothenate Synthetase from M. tuberculosis in complex with a reaction intermediate, pantoyl adenylate

PDB-1n2i:
Crystal Structure of Pantothenate Synthetase from M. tuberculosis in complex with a reaction intermediate, pantoyl adenylate, different occupancies of pantoyl adenylate

PDB-3ag6:
Crystal Structure of Pantothenate Synthetase from Staphylococcus aureus in complex with pantoyl adenylate

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