BIRD-PRD_000241: N-acetyl-L-leucyl-L-alpha-aspartyl-L-alpha-glutamyl-L-seryl-L-asp...

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_000241
• 状態: 状態: REF ONLY
• 名称: N-acetyl-L-leucyl-L-alpha-aspartyl-L-alpha-glutamyl-L-seryl-L-aspartic aldehyde

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-LDESD-cho (PDB)
• Caspase-2 Inhibitor II (InhibitorSourceBook)
• N-acetyl-L-leucyl-L-alpha-aspartyl-L-alpha-glutamyl-L-seryl-L-aspartic aldehyde (PDB)
• acetyl-Leu-Asp-Glu-Ser-Asp-aldehyde (PubMed)

Annotation

• 分子機能: cell-permeable and irreversible inhibitor of caspase-2 / 情報源: InhibitorSourceBook

由来

• Saccharomyces cerevisiae (Baker's yeast) (パン酵母), UniProt: P36114

External info

• InhibitorSourceBook: 218814
• PubChem: 447969

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: C₂₄H₃₉N₅O₁₃ / 化学式量: 605.592

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

SMILES CANONICAL

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

InChI

• InChI 1.03: InChI=1S/C24H39N5O13/c1-11(2)6-15(25-12(3)32)22(40)28-16(8-20(37)38)23(41)27-14(4-5-18(33)34)21(39)29-17(10-31)24(42)26-13(9-30)7-19(35)36/h11,13-17,30-31H,4-10H2,1-3H3,(H,25,32)(H,26,42)(H,27,41)(H,28,40)(H,29,39)(H,33,34)(H,35,36)(H,37,38)

InChIKey

• InChI 1.03: KYQNCUWUPIOFBZ-UHFFFAOYSA-N

SYSTEMATIC NAME

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

PDBエントリ

全2件を表示しています

PDB-1pyo:
Crystal Structure of Human Caspase-2 in Complex with Acetyl-Leu-Asp-Glu-Ser-Asp-cho

PDB-3edr:
The crystal structure of caspase-7 in complex with Acetyl-LDESD-CHO