ChemComp-39V: N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydrox...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 39V
• 名称: 名称: N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-tryptophanamide

Chemical information

組成

組成式: C₃₇H₄₀N₄O₅ / 原子数: 86 / 化学式量: 620.737 / 形式電荷: 0

その他

4qlt

38U

DAL

TRP

39C

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: 39V / 理論座標の詳細: Corina / モデル座標のPDB-ID: 4QLT / 子要素: 38U, DAL, TRP, 39C

履歴

作成	2014年7月13日
公開	2014年7月23日

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

詳細

SMILES

• ACDLabs 12.01: O=C(C(C)CO)C(NC(=O)C(NC(=O)C(NC(=O)C2=C(c1ccccc1C2)C)C)Cc4c3ccccc3nc4)Cc5ccccc5
• CACTVS 3.385: C[CH](CO)C(=O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](C)NC(=O)C4=C(C)c5ccccc5C4
• OpenEye OEToolkits 1.7.6: CC1=C(Cc2c1cccc2)C(=O)NC(C)C(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)NC(Cc5ccccc5)C(=O)C(C)CO

SMILES CANONICAL

• CACTVS 3.385: C[C@H](CO)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)C4=C(C)c5ccccc5C4
• OpenEye OEToolkits 1.7.6: CC1=C(Cc2c1cccc2)C(=O)N[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)N[C@@H](Cc5ccccc5)C(=O)[C@H](C)CO

InChI

• InChI 1.03: InChI=1S/C37H40N4O5/c1-22(21-42)34(43)32(17-25-11-5-4-6-12-25)40-37(46)33(19-27-20-38-31-16-10-9-15-29(27)31)41-35(44)24(3)39-36(45)30-18-26-13-7-8-14-28(26)23(30)2/h4-16,20,22,24,32-33,38,42H,17-19,21H2,1-3H3,(H,39,45)(H,40,46)(H,41,44)/t22-,24-,32+,33+/m1/s1

InChIKey

• InChI 1.03: GCKVAOQLUKFJOV-BVZMXYCPSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-tryptophanamide
• OpenEye OEToolkits 1.7.6: N-[(2R)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S,4R)-4-methyl-5-oxidanyl-3-oxidanylidene-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-3-methyl-1H-indene-2-carboxamide

PDBエントリ

全6件を表示しています

PDB-4qlt:
yCP in complex with tripeptidic epoxyketone inhibitor 2 (PR924)

PDB-5l5h:
Yeast 20S proteasome with human beta5i (1-138) and human beta6 (97-111; 118-133) in complex with PR-924

PDB-5l5s:
Yeast 20S proteasome with human beta5i (1-138; V31M) and human beta6 (97-111; 118-133) in complex with PR-924

PDB-5l60:
Yeast 20S proteasome with human beta5c (1-138) and human beta6 (97-111; 118-133) in complex with PR-924

PDB-5l67:
Yeast 20S proteasome with mouse beta5i (1-138) and mouse beta6 (97-111; 118-133) in complex with PR-924

PDB-5ltt:
Yeast 20S proteasome with human beta5i (1-138; R57T)in complex with PR-924