ChemComp-5FE: 5,5,5-TRIFLUORO-3-HYDROXY-4-[2-(5,5,5-TRIFLUORO-3-HYDROXY-4-{3-ME...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 5FE
• 名称: 名称: 5,5,5-trifluoro-3-hydroxy-4-[2-(5,5,5-trifluoro-3-hydroxy-4-{3-methyl-2-[3-methyl-2-(3-methyl-butyrylamino)-butyrylamino]-butyrylamino}-pentanoylamino)-propionylamino]-pentanoic acid methyl ester; 日化辞名称: (3S,4R)-3-ヒドロキシ-4-[[N-[(3S,4R)-3-ヒドロキシ-4-[[N-(3-メチルブチリル)-Va(以下略)

BIRD information

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

別称

• methyl (3S,4R)-5,5,5-trifluoro-3-hydroxy-4-[[(2S)-2-[[(3S,4R)-5,5,5-trifluoro-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoate (PubChem)

Annotation

• 分子機能: Inhibitor of Plasmepsin 2, EC: 3.4.23.39EC: Inhibitor of Plasmepsin 2, EC: 3.4.23.39 / 情報源: DOI:10.2210/pdb1xe5/pdb

External info

• ChemSpider: 4449890
• ChEBI: 40155
• ChEMBL: 1230406
• PubChem: 5287530

Family

bis-trifluoromethyl pepstatin A analogues

bis-trifluoromethyl pepstatin A ester analogue / bis-trifluoromethyl pepstatin A acid analogue

Chemical information

組成

組成式: C₂₉H₄₇F₆N₅O₉ / 原子数: 96 / 化学式量: 723.702 / 形式電荷: 0

その他

1xe5

IVA

VAL

VAL

F3T

ALA

F3M

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: 5FE / 理論座標の詳細: Corina / モデル座標のPDB-ID: 1XE5 / 子要素: IVA, VAL, VAL, F3T, ALA, F3M

履歴

作成	2004年9月16日
Other modification	2010年11月17日
記述子を修正	2011年6月4日

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

詳細

SMILES

• ACDLabs 12.01: O=C(NC(C(=O)NC(C(=O)NC(C(F)(F)F)C(O)CC(=O)NC(C(=O)NC(C(O)CC(=O)OC)C(F)(F)F)C)C(C)C)C(C)C)CC(C)C
• CACTVS 3.370: COC(=O)C[CH](O)[CH](NC(=O)[CH](C)NC(=O)C[CH](O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)CC(C)C)C(C)C)C(C)C)C(F)(F)F)C(F)(F)F
• OpenEye OEToolkits 1.7.0: CC(C)CC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(CC(=O)NC(C)C(=O)NC(C(CC(=O)OC)O)C(F)(F)F)O)C(F)(F)F

SMILES CANONICAL

• CACTVS 3.370: COC(=O)C[C@H](O)[C@@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)C(F)(F)F)C(F)(F)F
• OpenEye OEToolkits 1.7.0: C[C@@H](C(=O)N[C@H]([C@H](CC(=O)OC)O)C(F)(F)F)NC(=O)C[C@@H]([C@H](C(F)(F)F)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/C29H47F6N5O9/c1-12(2)9-18(43)37-21(13(3)4)26(47)38-22(14(5)6)27(48)40-23(28(30,31)32)16(41)10-19(44)36-15(7)25(46)39-24(29(33,34)35)17(42)11-20(45)49-8/h12-17,21-24,41-42H,9-11H2,1-8H3,(H,36,44)(H,37,43)(H,38,47)(H,39,46)(H,40,48)/t15-,16-,17-,21-,22-,23+,24+/m0/s1

InChIKey

• InChI 1.03: DBMUWIXNLHQYDY-OCVHHRCCSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: methyl (6S,9S,12R,13S,17S,20R,21S)-13,21-dihydroxy-2,17-dimethyl-4,7,10,15,18-pentaoxo-6,9-di(propan-2-yl)-12,20-bis(trifluoromethyl)-5,8,11,16,19-pentaazatricosan-23-oate (non-preferred name)
• OpenEye OEToolkits 1.7.0: methyl (3S,4R)-5,5,5-trifluoro-3-hydroxy-4-[[(2S)-2-[[(3S,4R)-5,5,5-trifluoro-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoate

PDBエントリ

全1件を表示しています

PDB-1xe5:
Structure of plasmepsin II in complex of an pepstatin analogue