BIRD-PRD_000259: N-acetyl-L-tryptophyl-L-alpha-glutamyl-N-[(1R)-2-carboxy-1-formyl...

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_000259
• 状態: 状態: REF ONLY
• 名称: N-acetyl-L-tryptophyl-L-alpha-glutamyl-N-[(1R)-2-carboxy-1-formylethyl]-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide

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 Caspase 7, EC: 3.4.22.60EC: inhibitor of Caspase 7, EC: 3.4.22.60 / 情報源: PubMed: 17697120

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: C₂₈H₃₆N₇O₉ / 化学式量: 614.627

• 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)CC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc2c1ccccc1nc2)CCC(=O)O)Cc3cnc[nH+]3)CO
• CACTVS 3.370: CC(=O)N[CH](Cc1c[nH]c2ccccc12)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](Cc3c[nH]c[nH+]3)C(=O)N[CH](CO)CC(O)=O
• OpenEye OEToolkits 1.7.6: CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(CCC(=O)O)C(=O)NC(Cc3c[nH]c[nH+]3)C(=O)NC(CC(=O)O)CO

SMILES CANONICAL

• CACTVS 3.370: CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc3c[nH]c[nH+]3)C(=O)N[C@H](CO)CC(O)=O
• OpenEye OEToolkits 1.7.6: CC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3c[nH]c[nH+]3)C(=O)N[C@@H](CC(=O)O)CO

InChI

• InChI 1.03: InChI=1S/C28H35N7O9/c1-15(37)32-22(8-16-11-30-20-5-3-2-4-19(16)20)28(44)34-21(6-7-24(38)39)26(42)35-23(9-17-12-29-14-31-17)27(43)33-18(13-36)10-25(40)41/h2-5,11-12,14,18,21-23,30,36H,6-10,13H2,1H3,(H,29,31)(H,32,37)(H,33,43)(H,34,44)(H,35,42)(H,38,39)(H,40,41)/p+1

InChIKey

• InChI 1.03: MMWLSMCDYWODRU-UHFFFAOYSA-O

SYSTEMATIC NAME

• ACDLabs 12.01: N-acetyl-L-tryptophyl-L-alpha-glutamyl-N-[(2R)-1-carboxy-3-hydroxypropan-2-yl]-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide
• OpenEye OEToolkits 1.7.6: (4S)-4-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1,4-bis(oxidanyl)-4-oxidanylidene-butan-2-yl]amino]-3-(1H-imidazol-3-ium-4-yl)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

PDBエントリ

全1件を表示しています

PDB-2qlj:
Crystal Structure of Caspase-7 with Inhibitor AC-WEHD-CHO