ChemComp-0Z1: 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phe...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 0Z1
• 名称: 名称: 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-prolinamide

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

• (2S)-1-[(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-N-(4-propan-2-ylphenyl)pyrrolidine-2-carboxamide (PubChem)
• 6-Ammonio-N-(Trifluoroacetyl)-L-Norleucyl-N-[4-(1-Methylethyl)phenyl]-L-Prolinamide (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: 7656008

External info

• ChemSpider: 393021
• PubChem: 445368

Family

trifluoroacetyl-Lys containing dipeptide-anilide inhibitors

TRIFLUOROACETYL-L-LYSYL-L-PROLYL-P-ISOPROPYLANILIDE / TRIFLUOROACETYL-L-PHENYLALANYL-P-ISOPROPYLANILID / TRIFLUOROACETYL-L-LYSYL-L-LEUCYL-P-ISOPROPYLANILIDE

Chemical information

組成

組成式: C₂₂H₃₂F₃N₄O₃ / 原子数: 64 / 化学式量: 457.51 / 形式電荷: 1

その他

1ela

TFA

LYS

PRO

ISO

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: 0Z1 / 理論座標の詳細: Corina / モデル座標のPDB-ID: 1ELA / モデル座標の詳細: not provided / 子要素: TFA, LYS, PRO, ISO

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

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

詳細

SMILES

• ACDLabs 10.04: O=C(Nc1ccc(cc1)C(C)C)C2N(C(=O)C(NC(=O)C(F)(F)F)CCCC[NH3+])CCC2
• CACTVS 3.341: CC(C)c1ccc(NC(=O)[CH]2CCCN2C(=O)[CH](CCCC[NH3+])NC(=O)C(F)(F)F)cc1
• OpenEye OEToolkits 1.5.0: CC(C)c1ccc(cc1)NC(=O)C2CCCN2C(=O)C(CCCC[NH3+])NC(=O)C(F)(F)F

SMILES CANONICAL

• CACTVS 3.341: CC(C)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)cc1
• OpenEye OEToolkits 1.5.0: CC(C)c1ccc(cc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F

InChI

• InChI 1.03: InChI=1S/C22H31F3N4O3/c1-14(2)15-8-10-16(11-9-15)27-19(30)18-7-5-13-29(18)20(31)17(6-3-4-12-26)28-21(32)22(23,24)25/h8-11,14,17-18H,3-7,12-13,26H2,1-2H3,(H,27,30)(H,28,32)/p+1/t17-,18-/m0/s1

InChIKey

• InChI 1.03: BEGRGCCTDSKILY-ROUUACIJSA-O

SYSTEMATIC NAME

• ACDLabs 10.04: 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-prolinamide
• OpenEye OEToolkits 1.5.0: [(5S)-6-oxo-6-[(2S)-2-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidin-1-yl]-5-(2,2,2-trifluoroethanoylamino)hexyl]azanium

PDBエントリ

全1件を表示しています

PDB-1ela:
Analogous inhibitors of elastase do not always bind analogously