BIRD-PRD_000772: Peptide aldehyde inhibitor Ac-ESTLQ-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_000772
• 状態: 状態: REF ONLY
• 名称: Peptide aldehyde inhibitor Ac-ESTLQ-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: 53352205

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: C₂₅H₄₄N₆O₁₁ / 化学式量: 604.65

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

SMILES CANONICAL

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

InChI

• InChI 1.03: InChI=1S/C25H44N6O11/c1-12(2)9-17(23(40)28-15(10-32)5-7-19(26)36)29-25(42)21(13(3)34)31-24(41)18(11-33)30-22(39)16(27-14(4)35)6-8-20(37)38/h12-13,15-18,21,32-34H,5-11H2,1-4H3,(H2,26,36)(H,27,35)(H,28,40)(H,29,42)(H,30,39)(H,31,41)(H,37,38)/t13?,15-,16?,17-,18?,21?/m0/s1

InChIKey

• InChI 1.03: KGSGTZBJGXHZGC-DATWVSGPSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-acetyl-L-alpha-glutamyl-L-seryl-L-threonyl-N-[(2R)-5-amino-1-hydroxy-5-oxopentan-2-yl]-L-leucinamide
• OpenEye OEToolkits 1.7.6: (4S)-4-acetamido-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-azanyl-1-oxidanyl-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-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-3snd:
Crystal structure of SARS coronavirus main protease complexed with Ac-ESTLQ-H (cocrystallization)

PDB-3sne:
Crystal structure of SARS coronavirus main protease complexed with Ac-ESTLQ-H (Soaking)