ChemComp-DH3: 2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PENTYNYL)]BENZYL ...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: DH3
• 名称: 名称: 2,4-diamino-5-[3',4'-dimethoxy-5'-(5-carboxyl-1-pentynyl)]benzyl pyrimidine

Chemical information

組成

組成式: C₁₉H₂₂N₄O₄ / 原子数: 49 / 化学式量: 370.402 / 形式電荷: 0

その他

2fzi

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: DH3 / モデル座標のPDB-ID: 2FZI

履歴

作成	2006年2月15日
記述子を修正	2011年6月4日

• 外部リンク: UniChem / ChemSpider / BindingDB / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 10.04: O=C(O)CCCC#Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N
• CACTVS 3.341: COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1OC
• OpenEye OEToolkits 1.5.0: COc1cc(cc(c1OC)C#CCCCC(=O)O)Cc2cnc(nc2N)N

SMILES CANONICAL

• CACTVS 3.341: COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1OC
• OpenEye OEToolkits 1.5.0: COc1cc(cc(c1OC)C#CCCCC(=O)O)Cc2cnc(nc2N)N

InChI

• InChI 1.03: InChI=1S/C19H22N4O4/c1-26-15-10-12(9-14-11-22-19(21)23-18(14)20)8-13(17(15)27-2)6-4-3-5-7-16(24)25/h8,10-11H,3,5,7,9H2,1-2H3,(H,24,25)(H4,20,21,22,23)

InChIKey

• InChI 1.03: JAGSWKLZBKKKJP-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: 6-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}hex-5-ynoic acid
• OpenEye OEToolkits 1.5.0: 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxy-phenyl]hex-5-ynoic acid

PDBエントリ

全2件を表示しています

PDB-2fzi:
New Insights into DHFR Interactions: Analysis of Pneumocystis carinii and Mouse DHFR Complexes with NADPH and Two Highly Potent Trimethoprim Derivatives

PDB-2fzj:
New Insights into DHFR Interactions: Analysis of Pneumocystis carinii and Mouse DHFR Complexes with NADPH and Two Highly Potent Trimethoprim Derivatives