BIRD-PRD_001238: PEPSTATIN ANALOGUE ISOVALERYL-VAL-VAL-STA-O-ET

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_001238
• 状態: 状態: REF ONLY
• 名称: PEPSTATIN ANALOGUE ISOVALERYL-VAL-VAL-STA-O-ET

BIRD information

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

Chemical information

組成

組成式: C₂₅H₄₇N₃O₆ / 化学式量: 485.657

• 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(OCC)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C)CC(C)C
• CACTVS 3.385: CCOC(=O)C[CH](O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](NC(=O)CC(C)C)C(C)C)C(C)C
• OpenEye OEToolkits 1.7.6: CCOC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)O

SMILES CANONICAL

• CACTVS 3.385: CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
• OpenEye OEToolkits 1.7.6: CCOC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O

InChI

• InChI 1.03: InChI=1S/C25H47N3O6/c1-10-34-21(31)13-19(29)18(11-14(2)3)26-24(32)23(17(8)9)28-25(33)22(16(6)7)27-20(30)12-15(4)5/h14-19,22-23,29H,10-13H2,1-9H3,(H,26,32)(H,27,30)(H,28,33)/t18-,19-,22?,23+/m1/s1

InChIKey

• InChI 1.03: SMVMSLPPAGGLDL-LVLUKITMSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-(3-methylbutanoyl)-L-valyl-N-[(3R,4R)-1-ethoxy-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-L-valinamide
• OpenEye OEToolkits 1.7.6: ethyl (3S,4S)-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-3-oxidanyl-heptanoate

PDBエントリ

全1件を表示しています

PDB-1apu:
Crystallographic analysis of a pepstatin analogue binding to the aspartyl proteinase penicillopepsin at 1.8 angstroms resolution