BIRD-PRD_000815: peptide ACE-THR-VAL-ALC-HIS-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_000815
• 状態: 状態: REF ONLY
• 名称: peptide ACE-THR-VAL-ALC-HIS-H

BIRD information

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

別称

• N-Acetyl-L-threonyl-L-valyl-3-cyclohexyl-N-[(2S)-1-(1H-imidazol-4-yl)-3-oxo-2-propanyl]-L-alaninamide (ChemSpider)

Annotation

• 分子機能: Inhibitor of 3C-Like Proteinase / 情報源: PubMed: 22014094

External info

• ChemSpider: 28482008
• CHEMBL: 1929023
• PubChem: 54592393

Family

His-aldehyde based inhibitor

peptide ACE-SER-ALA-VAL-ALC-HIS-H / peptide ACE-SER-ALA-VAL-LEU-HIS-H / peptide ACE-THR-VAL-ALC-HIS-H

Chemical information

組成

組成式: C₂₆H₄₃N₆O₆ / 化学式量: 535.656

• 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(C(=O)NC(C(=O)NC(C(=O)NC(C=O)Cc1cnc[nH+]1)CC2CCCCC2)C(C)C)C(O)C)C
• CACTVS 3.370: CC(C)[CH](NC(=O)[CH](NC(C)=O)[CH](C)O)C(=O)N[CH](CC1CCCCC1)C(=O)N[CH](Cc2c[nH]c[nH+]2)C=O
• OpenEye OEToolkits 1.7.6: CC(C)C(C(=O)NC(CC1CCCCC1)C(=O)NC(Cc2c[nH]c[nH+]2)C=O)NC(=O)C(C(C)O)NC(=O)C

SMILES CANONICAL

• CACTVS 3.370: CC(C)[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C=O
• OpenEye OEToolkits 1.7.6: C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C=O)NC(=O)C)O

InChI

• InChI 1.03: InChI=1S/C26H42N6O6/c1-15(2)22(32-26(38)23(16(3)34)29-17(4)35)25(37)31-21(10-18-8-6-5-7-9-18)24(36)30-20(13-33)11-19-12-27-14-28-19/h12-16,18,20-23,34H,5-11H2,1-4H3,(H,27,28)(H,29,35)(H,30,36)(H,31,37)(H,32,38)/p+1/t16-,20+,21-,22+,23-/m0/s1

InChIKey

• InChI 1.03: ZECWIGXEKGOONP-YMNDLRCVSA-O

SYSTEMATIC NAME

• ACDLabs 12.01: N-acetyl-L-threonyl-L-valyl-3-cyclohexyl-N-[(2R)-1-(1H-imidazol-3-ium-4-yl)-3-oxopropan-2-yl]-L-alaninamide
• OpenEye OEToolkits 1.7.6: (2S)-2-[[(2S,3R)-2-acetamido-3-oxidanyl-butanoyl]amino]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-3-ium-4-yl)-3-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-3-methyl-butanamide

PDBエントリ

全1件を表示しています

PDB-3atw:
Structure-Based Design, Synthesis, Evaluation of Peptide-mimetic SARS 3CL Protease Inhibitors