ChemComp-NOH: 2'-deoxy-N-hydroxycytidine 5'-(dihydrogen phosphate)

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: NOH
• 名称: 名称: 2'-deoxy-N-hydroxycytidine 5'-(dihydrogen phosphate)

Chemical information

組成

組成式: C₉H₁₄N₃O₈P / 原子数: 35 / 化学式量: 323.197 / 形式電荷: 0

その他

4ein

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

履歴

作成	2012年4月13日
公開	2013年4月10日

• 外部リンク: UniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / PubChem / SureChEMBL / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: O=P(O)(O)OCC2OC(N1C(=O)N=C(NO)C=C1)CC2O
• CACTVS 3.370: ONC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
• OpenEye OEToolkits 1.7.6: C1C(C(OC1N2C=CC(=NC2=O)NO)COP(=O)(O)O)O

SMILES CANONICAL

• CACTVS 3.370: ONC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
• OpenEye OEToolkits 1.7.6: C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NO)COP(=O)(O)O)O

InChI

• InChI 1.03: InChI=1S/C9H14N3O8P/c13-5-3-8(20-6(5)4-19-21(16,17)18)12-2-1-7(11-15)10-9(12)14/h1-2,5-6,8,13,15H,3-4H2,(H,10,11,14)(H2,16,17,18)/t5-,6+,8+/m0/s1

InChIKey

• InChI 1.03: YKOWBJJOJNGCAD-SHYZEUOFSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 2'-deoxy-N-hydroxycytidine 5'-(dihydrogen phosphate)
• OpenEye OEToolkits 1.7.6: [(2R,3S,5R)-3-oxidanyl-5-[4-(oxidanylamino)-2-oxidanylidene-pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

PDBエントリ

全4件を表示しています

PDB-4ein:
Crystal structure of mouse thymidylate synthase in binary complex with a substrate analogue and strong inhibitor, N(4)-hydroxy-2'-deoxycytidine-5'-monophosphate

PDB-4ez8:
Crystal structure of mouse thymidylate sythase in ternary complex with N(4)-hydroxy-2'-deoxycytidine-5'-monophosphate and the cofactor product, dihydrofolate

PDB-4psg:
Crystal Structure of C.elegans Thymidylate Synthase in complex with an inhibitor N(4)OHdCMP

PDB-6f6z:
Mouse Thymidylate Synthase Cocrystallized with N(4)OHdCMP and Soaked in Methylenetetrahydrofolate