ChemComp-EC6: N-hexanoyl-L-valyl-N~1~-[(4S,5S,6R)-5-hydroxy-2,6-dimethyloctan-4...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: EC6
• 名称: 名称: N-hexanoyl-L-valyl-N~1~-[(4S,5S,6R)-5-hydroxy-2,6-dimethyloctan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide; 別称: Double bound form of enone carmaphycin analogue 6; (S)-N1-((S,Z)-2,6-dimethyl-5-oxooct-6-en-4-yl)-2-((S)-2-hexanamido-3-methylbutanamido)-N5,N5-dimethylpentanediamide

BIRD information

• タイプ: ペプチド様 / 阻害剤

詳細

• Originated from (S)-N1-((S,Z)-2,6-dimethyl-5-oxooct-6-en-4-yl)-2-((S)-2-hexanamido-3-methylbutanamido)-N5,N5-dimethylpentanediamide that reacts with N-terminal Thr of the protein, opening double bonds of the original compound and making two covalent linkages with the amino group and side chain hydroxyl of the Thr. The PRD represents the bound form.

• ダウンロード: Molecular definition / Chemical definition

Chemical information

組成

組成式: C₂₈H₅₄N₄O₅ / 原子数: 91 / 化学式量: 526.752 / 形式電荷: 0

その他

4ltc

6NA

VAL

QMM

27W

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: EC6 / 理論座標の詳細: Corina / モデル座標のPDB-ID: 4LTC / 子要素: 6NA, VAL, QMM, 27W

履歴

作成	2013年9月6日
公開	2014年7月2日
Modify synonyms	2020年5月27日

• 外部リンク: UniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: O=C(NC(C(O)C(CC)C)CC(C)C)C(NC(=O)C(NC(=O)CCCCC)C(C)C)CCC(=O)N(C)C
• CACTVS 3.385: CCCCCC(=O)N[CH](C(C)C)C(=O)N[CH](CCC(=O)N(C)C)C(=O)N[CH](CC(C)C)[CH](O)[CH](C)CC
• OpenEye OEToolkits 1.7.6: CCCCCC(=O)NC(C(C)C)C(=O)NC(CCC(=O)N(C)C)C(=O)NC(CC(C)C)C(C(C)CC)O

SMILES CANONICAL

• CACTVS 3.385: CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](C)CC
• OpenEye OEToolkits 1.7.6: CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@H]([C@H](C)CC)O

InChI

• InChI 1.03: InChI=1S/C28H54N4O5/c1-10-12-13-14-23(33)31-25(19(5)6)28(37)29-21(15-16-24(34)32(8)9)27(36)30-22(17-18(3)4)26(35)20(7)11-2/h18-22,25-26,35H,10-17H2,1-9H3,(H,29,37)(H,30,36)(H,31,33)/t20-,21+,22+,25+,26+/m1/s1

InChIKey

• InChI 1.03: BFKSFYOCNVYLSG-DGTHGUPJSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-hexanoyl-L-valyl-N~1~-[(4S,5S,6R)-5-hydroxy-2,6-dimethyloctan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide
• OpenEye OEToolkits 1.7.6: (2S)-N-[(4S,5S,6R)-2,6-dimethyl-5-oxidanyl-octan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methyl-butanoyl]amino]-N',N'-dimethyl-pentanediamide

PDBエントリ

全1件を表示しています

PDB-4ltc:
Crystal structure of yeast 20S proteasome in complex with enone carmaphycin analogue 6