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- ChemComp-ANZ: [(6-AMINO-9H-PURIN-9-YL)-[5-FLUORO-1,3-DIHYDRO-1-HYDROXY-2,1-BENZ... -

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Basic information

EntryDatabase: PDB chemical components / ID: ANZ
NameName: [(6-amino-9H-purin-9-yl)-[5-fluoro-1,3-dihydro-1-hydroxy-2,1-benzoxaborole]-4'yl]methyl dihydrogen phosphate

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Chemical information

Composition
Formula: C17H17BFN5O8P / Number of atoms: 50 / Formula weight: 480.129 / Formal charge: -1
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: ANZ / Ideal coordinates details: Corina V3.40
History
Create componentMay 14, 2007
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 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]4O[B-]5(OCc6cc(F)ccc56)O[CH]34
OpenEye OEToolkits 1.5.0[B-]12(c3ccc(cc3CO1)F)OC4C(OC(C4O2)n5cnc6c5ncnc6N)COP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H]4O[B-]5(OCc6cc(F)ccc56)O[C@@H]34
OpenEye OEToolkits 1.5.0[B@@-]12(c3ccc(cc3CO1)F)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/C17H17BFN5O8P/c19-9-1-2-10-8(3-9)4-28-18(10)31-13-11(5-29-33(25,26)27)30-17(14(13)32-18)24-7-23-12-15(20)21-6-22-16(12)24/h1-3,6-7,11,13-14,17H,4-5H2,(H2,20,21,22)(H2,25,26,27)/q-1/t11-,13-,14-,17-,18+/m1/s1

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InChIKey

InChI 1.03ZLSXXTYLUMEAGG-LBTDBDNISA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.5.0[(1S,3S,5R,6R,8R)-6-(6-aminopurin-9-yl)-3'-fluoro-spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 3 items

PDB-2v0c:
LEUCYL-TRNA SYNTHETASE FROM THERMUS THERMOPHILUS COMPLEXED WITH A SULPHAMOYL ANALOGUE OF LEUCYL-ADENYLATE In the synthetic site and an adduct of AMP with 5-Fluoro-1,3-dihydro-1-hydroxy-2,1-benzoxaborole (AN2690) in the editing site

PDB-5agi:
Crystal structure of the LeuRS editing domain of Candida albicans Mutant K510A in complex with the adduct formed by AN2690-AMP

PDB-5agj:
Crystal structure of the LeuRS editing domain of Candida albicans in complex with the adduct AN2690-AMP

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