BIRD-PRD_001118: Peptide aldehyde inhibitor Ac-DSFDQ-H

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_001118
• 状態: 状態: REF ONLY
• 名称: Peptide aldehyde inhibitor Ac-DSFDQ-H

BIRD information

• タイプ: ポリペプチド / 酵素阻害剤
• ダウンロード: Molecular definition / Chemical definition / Family definition

Annotation

• 分子機能: Inhibitor of 3C-like proteinase, EC: 3.4.22.-EC: Inhibitor of 3C-like proteinase, EC: 3.4.22.- / 情報源: PubMed: 21854807

External info

• PubChem: 53352202

Family

glutamine aldehyde containing peptide inhibitors

Peptide aldehyde inhibitor Ac-NSFSQ-H / Peptide aldehyde inhibitor Ac-DSFDQ-H / Peptide aldehyde inhibitor Ac-NSTSQ-H / Peptide aldehyde inhibitor Ac-ESTLQ-H

Chemical information

組成

組成式: C₂₇H₃₈N₆O₁₂ / 化学式量: 638.624

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

SMILES CANONICAL

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

InChI

• InChI 1.03: InChI=1S/C27H38N6O12/c1-14(36)29-18(10-22(38)39)26(44)33-20(13-35)27(45)31-17(9-15-5-3-2-4-6-15)25(43)32-19(11-23(40)41)24(42)30-16(12-34)7-8-21(28)37/h2-6,16-20,34-35H,7-13H2,1H3,(H2,28,37)(H,29,36)(H,30,42)(H,31,45)(H,32,43)(H,33,44)(H,38,39)(H,40,41)/t16-,17-,18+,19+,20+/m1/s1

InChIKey

• InChI 1.03: HYACKLDVAOZFRF-SLHNCBLASA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-acetyl-L-alpha-aspartyl-L-seryl-L-phenylalanyl-N-[(2R)-5-amino-1-hydroxy-5-oxopentan-2-yl]-L-alpha-asparagine
• OpenEye OEToolkits 1.7.6: (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-azanyl-1-oxidanyl-5-oxidanylidene-pentan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid

PDBエントリ

全1件を表示しています

PDB-3snb:
Crystal structure of SARS coronavirus main protease complexed with Ac-DSFDQ-H (soaking)