ChemComp-PNX: 3,7-DIMETHYL-1-(5-OXOHEXYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: PNX
• 名称: 名称: 3,7-dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione; 別称: PENTOXIFYLLINE

Chemical information

組成

組成式: C₁₃H₁₈N₄O₃ / 原子数: 38 / 化学式量: 278.307 / 形式電荷: 0

その他

2a3c

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: PNX / モデル座標のPDB-ID: 2A3C

履歴

作成	2005年6月28日
記述子を修正	2011年6月4日
Modify synonyms	2020年6月5日

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

詳細

SMILES

• ACDLabs 10.04: O=C2N(c1ncn(c1C(=O)N2CCCCC(=O)C)C)C
• CACTVS 3.341: Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12
• OpenEye OEToolkits 1.5.0: CC(=O)CCCCN1C(=O)c2c(ncn2C)N(C1=O)C

SMILES CANONICAL

• CACTVS 3.341: Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12
• OpenEye OEToolkits 1.5.0: CC(=O)CCCCN1C(=O)c2c(ncn2C)N(C1=O)C

InChI

• InChI 1.03: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3

InChIKey

• InChI 1.03: BYPFEZZEUUWMEJ-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: 3,7-dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione
• OpenEye OEToolkits 1.5.0: 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione

PDBエントリ

全6件を表示しています

PDB-2a3c:
Crystal structure of Aspergillus fumigatus chitinase B1 in complex with pentoxifylline

PDB-3arr:
Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - complex structure with PENTOXIFYLLINE

PDB-3aru:
Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - W275G mutant complex structure with PENTOXIFYLLINE

PDB-3tvx:
The structure of PDE4A with pentoxifylline at 2.84A resolution

PDB-9e18:
Structure of RyR1 in the primed state in the presence of pentoxifylline

PDB-9e19:
Structure of RyR1 in the open state in the presence of pentoxifylline