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

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: UBG
• 名称: 名称: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)

Chemical information

組成

組成式: C₂₇H₃₄N₉O₁₈P₃ / 原子数: 91 / 化学式量: 865.53 / 形式電荷: 0

その他

6wug

タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: UBG / 理論座標の詳細: Corina / モデル座標のPDB-ID: 6WUG

履歴

作成	2020年5月6日
公開	2020年5月20日

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

詳細

SMILES

• ACDLabs 12.01: P(O)(OP(OCC(C(C(CN2c3c(N=C1C(NC(N=C12)=O)=O)cc(c(C)c3)C)O)O)O)(O)=O)(=O)OCC4OC(C(C4OP(=O)(O)O)O)n5c6c(nc5)c(N)ncn6
• CACTVS 3.385: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O[P](O)(O)=O)n5cnc6c(N)ncnc56)c2cc1C
• OpenEye OEToolkits 2.0.7: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)OP(=O)(O)O)O)O)O

SMILES CANONICAL

• CACTVS 3.385: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O[P](O)(O)=O)n5cnc6c(N)ncnc56)c2cc1C
• OpenEye OEToolkits 2.0.7: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)OP(=O)(O)O)O)O)O

InChI

• InChI 1.03: InChI=1S/C27H34N9O18P3/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(41)34-27(42)33-24)5-14(37)19(39)15(38)6-50-56(46,47)54-57(48,49)51-7-16-21(53-55(43,44)45)20(40)26(52-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-40H,5-7H2,1-2H3,(H,46,47)(H,48,49)(H2,28,29,30)(H,34,41,42)(H2,43,44,45)/t14-,15+,16+,19-,20+,21+,26+/m0/s1

InChIKey

• InChI 1.03: QOJVPCDYXUQNMD-UYBVJOGSSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
• OpenEye OEToolkits 2.0.7: [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate

PDBエントリ

全3件を表示しています

PDB-6wuf:
Crystal structure of mouse DXO in complex with 3'-FADP

PDB-6wug:
Crystal Structure of S. pombe Rai1 in complex with 3'-FADP

PDB-6wui:
Crystal Structure of mutant S. pombe Rai1 (E150S/E199Q/E239Q) in complex with 3'-FADP