ChemComp-AVU: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrof...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: AVU
• 名称: 名称: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl; 別称: arabinosyl-2-fluoro-deoxy-adenosine diphosphate ribose, ara-2'F-ADPR

Chemical information

組成

組成式: C₁₅H₂₂FN₅O₁₂P₂ / 原子数: 57 / 化学式量: 545.307 / 形式電荷: 0

その他

3i9m

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: AVU / 理論座標の詳細: Corina / モデル座標のPDB-ID: 3I9M

履歴

作成	2009年7月14日
aromatic_flag"を修正	2011年6月4日
記述子を修正	2011年6月4日
Modify synonyms	2020年6月5日

• 外部リンク: UniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 11.02: FC1C(O)C(OC1)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
• CACTVS 3.352: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4OC[CH](F)[CH]4O)[CH](O)[CH]3O
• OpenEye OEToolkits 1.7.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(CO4)F)O)O)O)N

SMILES CANONICAL

• CACTVS 3.352: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4OC[C@@H](F)[C@@H]4O)[C@@H](O)[C@H]3O
• OpenEye OEToolkits 1.7.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@@H](CO4)F)O)O)O)N

InChI

• InChI 1.03: InChI=1S/C15H22FN5O12P2/c16-6-1-29-7(10(6)22)2-30-34(25,26)33-35(27,28)31-3-8-11(23)12(24)15(32-8)21-5-20-9-13(17)18-4-19-14(9)21/h4-8,10-12,15,22-24H,1-3H2,(H,25,26)(H,27,28)(H2,17,18,19)/t6-,7-,8-,10+,11-,12-,15-/m1/s1

InChIKey

• InChI 1.03: GOCJJDZHXMDJEZ-WFCIOUKESA-N

SYSTEMATIC NAME

• ACDLabs 11.02: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
• OpenEye OEToolkits 1.6.1: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4R)-4-fluoro-3-hydroxy-oxolan-2-yl]methyl hydrogen phosphate

PDBエントリ

全6件を表示しています

PDB-3i9m:
Crystal structure of human CD38 complexed with an analog ara-2'F-ADPR

PDB-3ofs:
Dynamic conformations of the CD38-mediated NAD cyclization captured using multi-copy crystallography

PDB-3p5s:
Structural insights into the catalytic mechanism of CD38: Evidence for a conformationally flexible covalent enzyme-substrate complex

PDB-3zwp:
Crystal structure of ADP ribosyl cyclase complexed with ara-2'F-ADP- ribose at 2.1 angstrom

PDB-3zwv:
Crystal structure of ADP-ribosyl cyclase complexed with ara-2'F-ADP- ribose at 2.3 angstrom

PDB-3zww:
Crystal structure of ADP-ribosyl cyclase complexed with ara-2'F-ADP- ribose at 2.3 angstrom