BIRD-PRD_000419: Acetyl-L-alanyl-L-alanyl-L-phenylalanyl-L-alanine chloromethyl ke...

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_000419
• 状態: 状態: REF ONLY
• 名称: Acetyl-L-alanyl-L-alanyl-L-phenylalanyl-L-alanine chloromethyl ketone, AcAAPACK

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

Annotation

• 分子機能: Inhibitor of PAPAIN, EC: 3.4.22.2EC: Inhibitor of PAPAIN, EC: 3.4.22.2 / 情報源: PubMed: 952885

Family

AAFA-chloromethylketone inhibitor

Acetyl-L-alanyl-L-alanyl-L-phenylalanyl-L-alanine chloromethyl ketone, AcAAPACK / BENZYLOXYCARBONYL-PHENYLALANYL-METHYLENYLALANYL

Chemical information

組成

組成式: C₂₁H₂₉ClN₄O₅ / 化学式量: 452.932

• 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: ClCC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)C)C)Cc1ccccc1)C
• CACTVS 3.370: C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](C)NC(=O)[CH](C)NC(C)=O)C(=O)CCl
• OpenEye OEToolkits 1.7.6: CC(C(=O)CCl)NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)NC(=O)C

SMILES CANONICAL

• CACTVS 3.370: C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O)C(=O)CCl
• OpenEye OEToolkits 1.7.6: C[C@@H](C(=O)CCl)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C

InChI

• InChI 1.03: InChI=1S/C21H29ClN4O5/c1-12(18(28)11-22)24-21(31)17(10-16-8-6-5-7-9-16)26-20(30)14(3)25-19(29)13(2)23-15(4)27/h5-9,12-14,17H,10-11H2,1-4H3,(H,23,27)(H,24,31)(H,25,29)(H,26,30)/t12-,13-,14+,17?/m0/s1

InChIKey

• InChI 1.03: RLGLSFHUJTXNBA-NRMMMPIQSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-acetyl-L-alanyl-L-alanyl-N-[(2S)-4-chloro-3-oxobutan-2-yl]-L-phenylalaninamide
• OpenEye OEToolkits 1.7.6: (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[(2S)-4-chloranyl-3-oxidanylidene-butan-2-yl]-3-phenyl-propanamide

PDBエントリ

全1件を表示しています

PDB-1pad:
Binding of chloromethyl ketone substrate analogues to crystalline papain