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- ChemComp-PR8: 5'-O-[(R)-hydroxy{[(2S)-pyrrolidin-2-ylcarbonyl]oxy}phosphoryl]ad... -

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Basic information

EntryDatabase: PDB chemical components / ID: PR8
NameName: 5'-O-[(R)-hydroxy{[(2S)-pyrrolidin-2-ylcarbonyl]oxy}phosphoryl]adenosine
Synonyms: prolyl-adenylate

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Chemical information

Composition
Formula: C15H21N6O8P / Number of atoms: 51 / Formula weight: 444.336 / Formal charge: 0
Others

3ial

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PR8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IAL
History
Create componentJul 16, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / Nikkaji / 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 11.02O=P(OC(=O)C1NCCC1)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
CACTVS 3.352Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)[CH]4CCCN4)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)C4CCCN4)O)O)N

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SMILES CANONICAL

CACTVS 3.352Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)[C@@H]4CCCN4)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OC(=O)[C@@H]4CCCN4)O)O)N

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InChI

InChI 1.03InChI=1S/C15H21N6O8P/c16-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(28-14)4-27-30(25,26)29-15(24)7-2-1-3-17-7/h5-8,10-11,14,17,22-23H,1-4H2,(H,25,26)(H2,16,18,19)/t7-,8+,10+,11+,14+/m0/s1

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InChIKey

InChI 1.03KQFKHTAASHMYDJ-TWBCTODHSA-N

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SYSTEMATIC NAME

ACDLabs 11.025'-O-[(R)-hydroxy{[(2S)-pyrrolidin-2-ylcarbonyl]oxy}phosphoryl]adenosine
OpenEye OEToolkits 1.6.1[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] (2S)-pyrrolidine-2-carboxylate

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PDB entries

Showing all 3 items

PDB-3ial:
Giardia lamblia Prolyl-tRNA synthetase in complex with prolyl-adenylate

PDB-7v8j:
Toxoplasma gondii Prolyl-tRNA Synthetase (TgPRS) in complex with the reaction intermediates proline-adenylate (Pro-AMP) and pyrophosphate

PDB-9bfd:
Tyrocidine synthetase modules 1 and 2 crosslinked in the condensation state, complex A

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