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- ChemComp-OOB: 5'-O-[(R)-(benzoyloxy)(hydroxy)phosphoryl]adenosine -

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Basic information

EntryDatabase: PDB chemical components / ID: OOB
NameName: 5'-O-[(R)-(benzoyloxy)(hydroxy)phosphoryl]adenosine

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Chemical information

Composition
Formula: C17H18N5O8P / Number of atoms: 49 / Formula weight: 451.327 / Formal charge: 0
Others

4zjz

Type: RNA OH 5 prime terminus / PDB classification: ATOMN / Three letter code: OOB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZJZ
History
Create componentMay 4, 2015
Initial releaseSep 30, 2015
External linksUniChem / ChemSpider / Brenda / ChEBI / KEGG_Ligand / 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 12.01C(=O)(OP(=O)(O)OCC1C(O)C(O)C(O1)n3c2ncnc(c2nc3)N)c4ccccc4
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)c4ccccc4)[CH](O)[CH]3O
OpenEye OEToolkits 1.9.2c1ccc(cc1)C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)c4ccccc4)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.9.2c1ccc(cc1)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O

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InChI

InChI 1.03InChI=1S/C17H18N5O8P/c18-14-11-15(20-7-19-14)22(8-21-11)16-13(24)12(23)10(29-16)6-28-31(26,27)30-17(25)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,23-24H,6H2,(H,26,27)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1

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InChIKey

InChI 1.03PTJTVELTWZMHPG-XNIJJKJLSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-O-[(R)-(benzoyloxy)(hydroxy)phosphoryl]adenosine
OpenEye OEToolkits 1.9.2[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] benzoate

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PDB entries

Showing all 2 items

PDB-4zjz:
Crystal structure of a benzoate coenzyme A ligase with Benzoyl-AMP

PDB-5wm6:
Crystal Structure of CahJ in Complex with Benzoyl Adenylate

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