BIRD-PRD_000242: N-acetyl-L-leucyl-L-phenylalanyl-N-[(1S,2R)-1-(2-carboxyethyl)-3-...

基本情報

• 登録情報: データベース: 生物学的重要分子辞書 (BIRD) / ID: PRD_000242
• 状態: 状態: REF ONLY
• 名称: N-acetyl-L-leucyl-L-phenylalanyl-N-[(1S,2R)-1-(2-carboxyethyl)-3-fluoro-2-hydroxypropyl]-L-phenylalaninamide

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

• Ac-LFFE-FMK (PDB)

Annotation

• 分子機能: inhibitor of Hepatitis A Protease 3C, EC: 3.4.22.28, forms unusual episulfide cation (thiiranium ring) stabilized by a nearby oxyanionEC: inhibitor of Hepatitis A Protease 3C, EC: 3.4.22.28, forms unusual episulfide cation (thiiranium ring) stabilized by a nearby oxyanion / 情報源: PubMed: 16860823

Family

LFFE-fluoromethylketone

N-acetyl-L-leucyl-L-phenylalanyl-N-[(1S,2R)-1-(2-carboxyethyl)-3-fluoro-2-hydroxypropyl]-L-phenylalaninamide

Chemical information

組成

組成式: C₃₂H₄₃FN₄O₇ / 化学式量: 614.705

• その他: タイプ: peptide-like

履歴

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

詳細

SMILES

• ACDLabs 12.01: O=C(O)CCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)Cc1ccccc1)Cc2ccccc2)C(O)CF
• CACTVS 3.370: CC(C)C[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCC(O)=O)[CH](O)CF
• OpenEye OEToolkits 1.7.6: CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(=O)O)C(CF)O)NC(=O)C

SMILES CANONICAL

• CACTVS 3.370: CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(O)=O)[C@@H](O)CF
• OpenEye OEToolkits 1.7.6: CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(CF)O)NC(=O)C

InChI

• InChI 1.03: InChI=1S/C32H43FN4O7/c1-20(2)16-25(34-21(3)38)30(42)36-27(18-23-12-8-5-9-13-23)32(44)37-26(17-22-10-6-4-7-11-22)31(43)35-24(28(39)19-33)14-15-29(40)41/h4-13,20,24-28,39H,14-19H2,1-3H3,(H,34,38)(H,35,43)(H,36,42)(H,37,44)(H,40,41)/t24-,25?,26-,27-,28?/m0/s1

InChIKey

• InChI 1.03: NYVWLMCQZFBOPN-UEDNBJCUSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-acetyl-L-leucyl-L-phenylalanyl-N-[(2S,3S)-5-carboxy-1-fluoro-2-hydroxypentan-3-yl]-L-phenylalaninamide
• OpenEye OEToolkits 1.7.6: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-6-fluoranyl-5-oxidanyl-hexanoic acid

PDBエントリ

全1件を表示しています

PDB-2hal:
An episulfide cation (thiiranium ring) trapped in the active site of HAV 3C proteinase inactivated by peptide-based ketone inhibitors