ChemComp-GFH: 2'-DEOXY-5'-O-[(R)-{[(R)-[(R)-FLUORO(PHOSPHONO)METHYL](HYDROXY)PH...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: GFH
• 名称: 名称: 2'-deoxy-5'-O-[(R)-{[(R)-[(R)-fluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine; 日化辞名称: 2′-デオキシ-5′-グアニル酸ヒドロキシ[(R)-フルオロ(ホスホノ)メチル]ホスフィノイル

Chemical information

組成

組成式: C₁₁H₁₇FN₅O₁₂P₃ / 原子数: 49 / 化学式量: 523.199 / 形式電荷: 0

• その他: タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: GFH / 理論座標の詳細: Corina V3.40

履歴

作成	2007年6月1日
記述子を修正	2011年6月4日

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

詳細

SMILES

• ACDLabs 10.04: FC(P(=O)(O)O)P(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
• CACTVS 3.341: NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)[CH](F)[P](O)(O)=O)O3
• OpenEye OEToolkits 1.5.0: c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(C(F)P(=O)(O)O)O)O)N=C(NC2=O)N

SMILES CANONICAL

• CACTVS 3.341: NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)[C@H](F)[P](O)(O)=O)O3
• OpenEye OEToolkits 1.5.0: c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)([C@H](F)P(=O)(O)O)O)O)N=C(NC2=O)N

InChI

• InChI 1.03: InChI=1S/C11H17FN5O12P3/c12-10(30(20,21)22)31(23,24)29-32(25,26)27-2-5-4(18)1-6(28-5)17-3-14-7-8(17)15-11(13)16-9(7)19/h3-6,10,18H,1-2H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t4-,5+,6+,10+/m0/s1

InChIKey

• InChI 1.03: PVDLZOAYDIZEDJ-AVAJSQPUSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: 2'-deoxy-5'-O-[(R)-{[(R)-[(R)-fluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
• OpenEye OEToolkits 1.5.0: [(R)-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]-fluoro-methyl]phosphonic acid

PDBエントリ

全5件を表示しています

PDB-2pxi:
Ternary complex of DNA polymerase beta with a dideoxy terminated primer and 2'-deoxyguanosine 5'-beta, gamma-monofluoromethylene triphosphate

PDB-4do9:
Ternary complex of dna polymerase beta with a dideoxy terminated primer and 2'-deoxyguanosine 5'-beta, gamma-monofluoromethylene triphosphate: stereoselective binding of r-isomer

PDB-6nks:
Ternary complex crystal structure of K289M variant of DNA polymerase Beta with beta-gamma CHF analog of dGTP

PDB-6nkv:
Ternary complex crystal structure of DNA polymerase Beta with "hot-spot sequence" with beta-gamma CHF analogue of dGTP

PDB-6nky:
Ternary complex crystal structure of K289M variant of DNA polymerase Beta with "hot-spot sequence" with beta-gamma CHF analogue of dGTP