ChemComp-0TT: 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-[[(5R)-...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 0TT
• 名称: 名称: 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-[[(5R)-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-methyl-2,4-bis(oxidanylidene)-1,3-diazinan-5-yl]methyl]pyrimidine-2,4-dione; 日化辞名称: (5R)-5-(チミジン-α-イル)-5,6-ジヒドロチミジン

Chemical information

組成

組成式: C₂₀H₂₈N₄O₁₀ / 原子数: 62 / 化学式量: 484.457 / 形式電荷: 0

その他

4fhd

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: 0TT / 理論座標の詳細: Corina / モデル座標のPDB-ID: 4FHD

履歴

作成	2012年6月10日

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

詳細

SMILES

• ACDLabs 12.01: O=C1N(C=C(C(=O)N1)CC2(C(=O)NC(=O)N(C2)C3OC(C(O)C3)CO)C)C4OC(CO)C(O)C4
• CACTVS 3.370: C[C]1(CN([CH]2C[CH](O)[CH](CO)O2)C(=O)NC1=O)CC3=CN([CH]4C[CH](O)[CH](CO)O4)C(=O)NC3=O
• OpenEye OEToolkits 1.7.6: CC1(CN(C(=O)NC1=O)C2CC(C(O2)CO)O)CC3=CN(C(=O)NC3=O)C4CC(C(O4)CO)O

SMILES CANONICAL

• CACTVS 3.370: C[C@]1(CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O)CC3=CN([C@H]4C[C@H](O)[C@@H](CO)O4)C(=O)NC3=O
• OpenEye OEToolkits 1.7.6: C[C@]1(CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O)CC3=CN(C(=O)NC3=O)[C@H]4C[C@@H]([C@H](O4)CO)O

InChI

• InChI 1.03: InChI=1S/C20H28N4O10/c1-20(8-24(19(32)22-17(20)30)15-3-11(28)13(7-26)34-15)4-9-5-23(18(31)21-16(9)29)14-2-10(27)12(6-25)33-14/h5,10-15,25-28H,2-4,6-8H2,1H3,(H,21,29,31)(H,22,30,32)/t10-,11-,12+,13+,14+,15+,20+/m0/s1

InChIKey

• InChI 1.03: WCJUEZCRTGBSQU-BZMYHREGSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-({(5R)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-2,4-dioxohexahydropyrimidin-5-yl}methyl)pyrimidine-2,4(1H,3H)-dione (non-preferred name)
• OpenEye OEToolkits 1.7.6: 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-[[(5R)-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-methyl-2,4-bis(oxidanylidene)-1,3-diazinan-5-yl]methyl]pyrimidine-2,4-dione

PDBエントリ

全3件を表示しています

PDB-4fhd:
Spore photoproduct lyase complexed with dinucleoside spore photoproduct

PDB-4fhf:
Spore photoproduct lyase C140A mutant with dinucleoside spore photoproduct

PDB-4rh1:
Spore photoproduct lyase C140A/S76C mutant with bound AdoMet and dinucleoside spore photoproduct