ChemComp-0Z2: N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phenyl]-L-alan...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 0Z2
• 名称: 名称: N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide; 別称: TFLA; 日化辞名称: F₃Ac-L-Leu-L-Ala-N-[4-(トリフルオロメチル)フェニル]-NH_{2<(以下略)}

BIRD information

• タイプ: ペプチド様 / 阻害剤
• ダウンロード: Molecular definition / Chemical definition / Family definition

別称

• CF3-Leu-ala-NH-C6H4-CF3 (PubChem)
• L-Alaninamide, N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phenyl]-(9CI) (Scifinder)
• N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide (ChemSpider)
• TFLA (PDB)
• Trifluoroacetyl-leucyl-alanyl-4-trifluoromethylanilide (PubChem)

Annotation

• 分子機能: Inhibitor of ELASTASE, EC: 3.4.21.36EC: Inhibitor of ELASTASE, EC: 3.4.21.36 / 情報源: PubMed: 2354062

External info

• ChemSpider: 4593618
• PubChem: 5488006
• PubChem: 5496995
• CAS: 119777-90-1

Family

(trifluoroacetyl)dipeptide p-(trifluoromethyl)anilide inhibitors

TRIFLUOROACETYL-L-VALYL-L-ALANYL-P-TRIFLUOROMETHYLANINIDE / TRIFLUOROACETYL-L-LEUCYL-L-ALANYL-P-TRIFLUOROMETHYLPHENYLANILIDE / N-(trifluoroacetyl)-L-phenylalanyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide / Trifluoroacetyl dipeptide anilide inhibitor, TFA LYS ALA ANI

Chemical information

組成

組成式: C₁₈H₂₁F₆N₃O₃ / 原子数: 51 / 化学式量: 441.368 / 形式電荷: 0

その他

7est

TFA

LEU

ALA

ANI

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: 0Z2 / 理論座標の詳細: Corina / モデル座標のPDB-ID: 7EST / モデル座標の詳細: not provided / 子要素: TFA, LEU, ALA, ANI

履歴

作成	2008年7月30日
aromatic_flag"を修正	2011年6月4日
記述子を修正	2011年6月4日
Modify synonyms	2021年3月1日

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

詳細

SMILES

• ACDLabs 10.04: O=C(Nc1ccc(cc1)C(F)(F)F)C(NC(=O)C(NC(=O)C(F)(F)F)CC(C)C)C
• CACTVS 3.341: CC(C)C[CH](NC(=O)C(F)(F)F)C(=O)N[CH](C)C(=O)Nc1ccc(cc1)C(F)(F)F
• OpenEye OEToolkits 1.5.0: CC(C)CC(C(=O)NC(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)C(F)(F)F

SMILES CANONICAL

• CACTVS 3.341: CC(C)C[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](C)C(=O)Nc1ccc(cc1)C(F)(F)F
• OpenEye OEToolkits 1.5.0: CC(C)C[C@@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)C(F)(F)F

InChI

• InChI 1.03: InChI=1S/C18H21F6N3O3/c1-9(2)8-13(27-16(30)18(22,23)24)15(29)25-10(3)14(28)26-12-6-4-11(5-7-12)17(19,20)21/h4-7,9-10,13H,8H2,1-3H3,(H,25,29)(H,26,28)(H,27,30)/t10-,13-/m0/s1

InChIKey

• InChI 1.03: COFHEZKAONGFAP-GWCFXTLKSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
• OpenEye OEToolkits 1.5.0: (2S)-4-methyl-N-[(2S)-1-oxo-1-[[4-(trifluoromethyl)phenyl]amino]propan-2-yl]-2-(2,2,2-trifluoroethanoylamino)pentanamide

PDBエントリ

全1件を表示しています

PDB-7est:
Interaction of the peptide CF3-LEU-ALA-NH-C6H4-CF3(TFLA) with porcine pancreatic elastase. X-ray studies at 1.8 Angstroms