ChemComp-UPU: [(2R,3S,4R,5R)-5-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-3,4-DI...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: UPU
• 名称: 名称: [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl hydrogen (S)-phosphate; 日化辞名称: 3′-O-(5′-ウリジリル)ウリジン

Chemical information

組成

組成式: C₁₈H₂₃N₄O₁₄P / 原子数: 60 / 化学式量: 550.367 / 形式電荷: 0

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

履歴

作成	2007年5月24日
記述子を修正	2011年6月4日

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

詳細

SMILES

• ACDLabs 10.04: O=C1C=CN(C(=O)N1)C4OC(CO)C(OP(=O)(O)OCC3OC(N2C(=O)NC(=O)C=C2)C(O)C3O)C4O
• CACTVS 3.341: OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)N4C=CC(=O)NC4=O
• OpenEye OEToolkits 1.5.0: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=O)NC4=O)CO)O)O

SMILES CANONICAL

• CACTVS 3.341: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)N4C=CC(=O)NC4=O
• OpenEye OEToolkits 1.5.0: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)CO)O)O

InChI

• InChI 1.03: InChI=1S/C18H23N4O14P/c23-5-7-14(13(28)16(34-7)22-4-2-10(25)20-18(22)30)36-37(31,32)33-6-8-11(26)12(27)15(35-8)21-3-1-9(24)19-17(21)29/h1-4,7-8,11-16,23,26-28H,5-6H2,(H,31,32)(H,19,24,29)(H,20,25,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1

InChIKey

• InChI 1.03: KXSPLNAXPMVUEC-NCOIDOBVSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl hydrogen (S)-phosphate (non-preferred name)
• OpenEye OEToolkits 1.5.0: [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

PDBエントリ

全2件を表示しています

PDB-2q0g:
Terminal uridylyl transferase 4 from Trypanosoma brucei with bound UPU

PDB-5w0n:
Structure of human TUT7 catalytic module (CM) in complex with UMPNPP and U2 RNA