BIRD-PRD_000300: N-acetyl-L-isoleucyl-L-alpha-glutamyl-N-[(1S)-2-carboxy-1-formyle...

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_000300
• 状態: 状態: REF ONLY
• 名称: N-acetyl-L-isoleucyl-L-alpha-glutamyl-N-[(1S)-2-carboxy-1-formylethyl]-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

• (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[2-[[(2S)-4-hydroxy-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem)
• Ac-IEPD-CHO (PubChem, InhibitorSourceBook)
• Ac-Ile-Glu-Pro-Asp-CHO (InhibitorSourceBook)
• Caspase-8 inhibitor III (PubChem, InhibitorSourceBook)
• Granzyme B Inhibitor IV (PubChem)
• L-Prolinamide, N-acetyl-L-isoleucyl-L-alpha-glutamyl-N-[(1S)-2-carboxy-1-formylethyl]- (Scifinder)

Annotation

• 分子機能: Reversible inhibitor of granzyme B and caspase-8 / 情報源: InhibitorSourceBook

External info

• InhibitorSourceBook: 368056
• PubChem: 16760476
• CAS: 352520-90-2
• InhibitorSourceBook

Family

aspartate aldehyde containing tetrapeptide inhibitors

N-acetyl-L-leucyl-L-alpha-aspartyl-L-alpha-glutamyl-L-seryl-L-aspartic aldehyde / N-acetyl-L-tryptophyl-L-alpha-glutamyl-N-[(1R)-2-carboxy-1-formylethyl]-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide / N-acetyl-L-alpha-aspartyl-L-asparaginyl-N-[(1R)-2-carboxy-1-formylethyl]-L-leucinamide / AC-DQMD-CHO / INHIBITOR AC-ESMD-CHO / N-acetyl-L-isoleucyl-L-alpha-glutamyl-N-[(1S)-2-carboxy-1-formylethyl]-L-prolinamide / N-(2-oxoethyl)-L-isoleucyl-L-alpha-glutamyl-N-[(1R)-2-carboxy-1-formylethyl]-L-threoninamide / N-acetyl-L-valyl-L-alpha-glutamyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-isoleucinamide

Chemical information

組成

組成式: C₂₂H₃₆N₄O₉ / 化学式量: 500.543

• 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(NC(CC(=O)O)CO)C1N(C(=O)C(NC(=O)C(NC(=O)C)C(C)CC)CCC(=O)O)CCC1
• CACTVS 3.370: CC[CH](C)[CH](NC(C)=O)C(=O)N[CH](CCC(O)=O)C(=O)N1CCC[CH]1C(=O)N[CH](CO)CC(O)=O
• OpenEye OEToolkits 1.7.6: CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(CC(=O)O)CO)NC(=O)C

SMILES CANONICAL

• CACTVS 3.370: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)CC(O)=O
• OpenEye OEToolkits 1.7.6: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)CO)NC(=O)C

InChI

• InChI 1.03: InChI=1S/C22H36N4O9/c1-4-12(2)19(23-13(3)28)21(34)25-15(7-8-17(29)30)22(35)26-9-5-6-16(26)20(33)24-14(11-27)10-18(31)32/h12,14-16,19,27H,4-11H2,1-3H3,(H,23,28)(H,24,33)(H,25,34)(H,29,30)(H,31,32)

InChIKey

• InChI 1.03: PVWTUNXNGPHAOM-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-acetyl-L-isoleucyl-L-alpha-glutamyl-N-[(2R)-1-carboxy-3-hydroxypropan-2-yl]-L-prolinamide
• OpenEye OEToolkits 1.7.6: (4S)-4-[[(2S,3S)-2-acetamido-3-methyl-pentanoyl]amino]-5-[(2S)-2-[[(2S)-1,4-bis(oxidanyl)-4-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxidanylidene-pentanoic acid

PDBエントリ

全2件を表示しています

PDB-1iau:
HUMAN GRANZYME B IN COMPLEX WITH AC-IEPD-CHO

PDB-2ql7:
Crystal Structure of Caspase-7 with inhibitor AC-IEPD-CHO