ChemComp-4UL: 2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}-N-{5-meth...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 4UL
• 名称: 名称: 2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}-N-{5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyridine-3-carboxamide; 日化辞名称: N-[4-メチル-5-[4-(トリフルオロメチル)フェニル]-1H-イミダゾ-ル-2-イル]-2-(ジフルオロメチル)(以下略)

Chemical information

組成

組成式: C₂₃H₂₂F₅N₅O₂ / 原子数: 57 / 化学式量: 495.445 / 形式電荷: 0

その他

5bqi

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: 4UL / 理論座標の詳細: Corina / モデル座標のPDB-ID: 5BQI

履歴

作成	2015年5月29日
公開	2016年4月13日

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

詳細

SMILES

• ACDLabs 12.01: O=C(NCc1cnc(C(F)F)c(c1)C(=O)Nc3nc(C)c(c2ccc(cc2)C(F)(F)F)n3)C(C)C
• CACTVS 3.385: CC(C)C(=O)NCc1cnc(C(F)F)c(c1)C(=O)Nc2[nH]c(C)c(n2)c3ccc(cc3)C(F)(F)F
• OpenEye OEToolkits 1.9.2: Cc1c(nc([nH]1)NC(=O)c2cc(cnc2C(F)F)CNC(=O)C(C)C)c3ccc(cc3)C(F)(F)F

SMILES CANONICAL

• CACTVS 3.385: CC(C)C(=O)NCc1cnc(C(F)F)c(c1)C(=O)Nc2[nH]c(C)c(n2)c3ccc(cc3)C(F)(F)F
• OpenEye OEToolkits 1.9.2: Cc1c(nc([nH]1)NC(=O)c2cc(cnc2C(F)F)CNC(=O)C(C)C)c3ccc(cc3)C(F)(F)F

InChI

• InChI 1.03: InChI=1S/C23H22F5N5O2/c1-11(2)20(34)30-10-13-8-16(18(19(24)25)29-9-13)21(35)33-22-31-12(3)17(32-22)14-4-6-15(7-5-14)23(26,27)28/h4-9,11,19H,10H2,1-3H3,(H,30,34)(H2,31,32,33,35)

InChIKey

• InChI 1.03: BZYSILFNUIGABU-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}-N-{5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyridine-3-carboxamide
• OpenEye OEToolkits 1.9.2: 2-[bis(fluoranyl)methyl]-5-[(2-methylpropanoylamino)methyl]-N-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyridine-3-carboxamide

PDBエントリ

全1件を表示しています

PDB-5bqi:
Discovery of a Potent and Selective mPGES-1 Inhibitor for the Treatment of Pain