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- ChemComp-WMP: [(1R,5R,6R,8S)-6-(6-aminopurin-9-yl)-3'-[(R)-oxidanyl(phenyl)meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: WMP
NameName: [(1R,5R,6R,8S)-6-(6-aminopurin-9-yl)-3'-[(R)-oxidanyl(phenyl)methyl]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-8-yl]methyl dihydrogen phosphate

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Chemical information

Composition
Formula: C24H24BN5O9P / Number of atoms: 64 / Formula weight: 568.26 / Formal charge: -1
Others

4k47

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WMP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4K47
History
Create componentMay 10, 2013
Modify atom idJun 20, 2013
Initial releaseSep 4, 2013
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

CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]4O[B-]5(OCc6ccc(cc56)[CH](O)c7ccccc7)O[CH]34
OpenEye OEToolkits 1.7.6[B-]12(c3cc(ccc3CO1)C(c4ccccc4)O)OC5C(OC(C5O2)n6cnc7c6ncnc7N)COP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@@H](CO[P](O)(O)=O)[C@@H]4O[B-]5(OCc6ccc(cc56)[C@H](O)c7ccccc7)O[C@@H]34
OpenEye OEToolkits 1.7.6[B-]12(c3cc(ccc3CO1)[C@@H](c4ccccc4)O)O[C@H]5[C@@H](O[C@H]([C@@H]5O2)n6cnc7c6ncnc7N)COP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C24H24BN5O9P/c26-22-18-23(28-11-27-22)30(12-29-18)24-21-20(17(37-24)10-36-40(32,33)34)38-25(39-21)16-8-14(6-7-15(16)9-35-25)19(31)13-4-2-1-3-5-13/h1-8,11-12,17,19-21,24,31H,9-10H2,(H2,26,27,28)(H2,32,33,34)/q-1/t17-,19+,20-,21+,24+,25-/m0/s1

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InChIKey

InChI 1.03XRLFSRQDERUGQF-ZZEVEECHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6[(1R,5R,6R,8S)-6-(6-aminopurin-9-yl)-3'-[(R)-oxidanyl(phenyl)methyl]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-8-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-4k47:
Structure of the Streptococcus pneumoniae leucyl-tRNA synthetase editing domain bound to a benzoxaborole-AMP adduct

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