ChemComp-TQP: (2R,3R,4S,5S,6R)-3,5-dihydroxy-4-{[(1E)-{3-hydroxy-2-methyl-5-[(p...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: TQP
• 名称: 名称: (2R,3R,4S,5S,6R)-3,5-dihydroxy-4-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate

Chemical information

組成

組成式: C₂₄H₃₅N₄O₁₉P₃ / 原子数: 85 / 化学式量: 776.471 / 形式電荷: 0

その他

3frk

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

履歴

作成	2009年1月12日
aromatic_flag"を修正	2011年6月4日
記述子を修正	2011年6月4日

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

詳細

SMILES

• ACDLabs 10.04: O=P(OC2OC(C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)C2O)C)(O)OP(=O)(O)OCC4OC(N3C=C(C(=O)NC3=O)C)CC4O
• CACTVS 3.341: C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH](O)[CH](N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O)[CH]1O
• OpenEye OEToolkits 1.5.0: Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2C(C(OC(C2O)OP(=O)(O)OP(=O)(O)OCC3C(CC(O3)N4C=C(C(=O)NC4=O)C)O)C)O)O

SMILES CANONICAL

• CACTVS 3.341: C[C@H]1O[C@H](O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O)[C@@H]1O
• OpenEye OEToolkits 1.5.0: Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O)O[P@](=O)(O)O[P@](=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)O)C)O)O

InChI

• InChI 1.03: InChI=1S/C24H35N4O19P3/c1-10-7-28(24(34)27-22(10)33)17-4-15(29)16(45-17)9-43-49(38,39)47-50(40,41)46-23-21(32)18(20(31)12(3)44-23)26-6-14-13(8-42-48(35,36)37)5-25-11(2)19(14)30/h5-7,12,15-18,20-21,23,29-32H,4,8-9H2,1-3H3,(H,38,39)(H,40,41)(H,27,33,34)(H2,35,36,37)/b26-6+/t12-,15+,16-,17-,18+,20-,21-,23-/m1/s1

InChIKey

• InChI 1.03: UJDWKFAFGYHSFM-HMSDFHDVSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: (2R,3R,4S,5S,6R)-3,5-dihydroxy-4-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
• OpenEye OEToolkits 1.5.0: [[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-6-methyl-oxan-2-yl]oxy-hydroxy-phosphoryl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

PDBエントリ

全4件を表示しています

PDB-3frk:
X-ray structure of QdtB from T. thermosaccharolyticum in complex with a PLP:TDP-3-aminoquinovose aldimine

PDB-5u21:
X-ray structure of the WlaRF aminotransferase from Campylobacter jejuni, K184A mutant in complex with TDP-Qui3N

PDB-5u23:
X-ray structure of the WlaRG aminotransferase from Campylobacter jejuni in complex with TDP-Qui3N

PDB-7n63:
X-ray structure of HCAN_0200, an aminotransferase from Helicobacter canadensis in complex with its external aldimine