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- ChemComp-ZZB: [(1S,3S,5R,6R,8R)-6-(6-AMINOPURIN-9-YL)-4'-ETHYLAMINO-3'-FLUORO-S... -

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Basic information

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

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Chemical information

Composition
Formula: C19H22BFN6O8P / Number of atoms: 58 / Formula weight: 523.197 / Formal charge: -1
Others

2wfg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZZB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WFG
History
Create componentApr 6, 2009
Modify aromatic flagJun 4, 2011
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

CACTVS 3.341CCNc1cc2c(CO[B-]23O[CH]4[CH](CO[P](O)(O)=O)O[CH]([CH]4O3)n5cnc6c(N)ncnc56)cc1F
OpenEye OEToolkits 1.5.0[B-]12(c3cc(c(cc3CO1)F)NCC)OC4C(OC(C4O2)n5cnc6c5ncnc6N)COP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341CCNc1cc2c(CO[B-]23O[C@@H]4[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]4O3)n5cnc6c(N)ncnc56)cc1F
OpenEye OEToolkits 1.5.0[B@@-]12(c3cc(c(cc3CO1)F)NCC)O[C@@H]4[C@H](O[C@H]([C@@H]4O2)n5cnc6c5ncnc6N)COP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C19H22BFN6O8P/c1-2-23-12-4-10-9(3-11(12)21)5-31-20(10)34-15-13(6-32-36(28,29)30)33-19(16(15)35-20)27-8-26-14-17(22)24-7-25-18(14)27/h3-4,7-8,13,15-16,19,23H,2,5-6H2,1H3,(H2,22,24,25)(H2,28,29,30)/q-1/t13-,15-,16-,19-,20+/m1/s1

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InChIKey

InChI 1.03KLENTOAZKNOXCI-JNRNKGNBSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.5.0[(1S,3S,5R,6R,8R)-6-(6-aminopurin-9-yl)-4'-ethylamino-3'-fluoro-spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-8-oxa-7-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-2wfg:
Structure of the Candida albicans cytosolic leucyl-tRNA synthetase editing domain bound to a benzoxaborole-AMP adduct

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