ChemComp-5FP: 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: 5FP
• 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

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

• 4-[(2S)-2-(4-{(2S)-2-[(2S)-3-Methyl-2-(3-methylbutanoylamino)butanoylamino]-3-methylbutanoylamino}(3S,4R)-5,5,5-trifluoro-3-hydroxypentanoylamino)propanoylamino](3S,4R)-5,5,5-trifluoro-3-hydroxypentan (PubChem)
• entanoic acid (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/pdb1xe6/pdb

External info

• ChemSpider: 20017521
• ChEBI: 40182
• ChEMBL: 1230409
• PubChem: 456597

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: C₂₈H₄₅F₆N₅O₉ / 原子数: 93 / 化学式量: 709.675 / 形式電荷: 0

その他

1xe6

IVA

VAL

VAL

F3T

ALA

F3T

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: 5FP / 理論座標の詳細: Corina / モデル座標のPDB-ID: 1XE6 / 子要素: IVA, VAL, VAL, F3T, ALA, F3T

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 / ChemSpider / Brenda / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: O=C(NC(C(O)CC(=O)O)C(F)(F)F)C(NC(=O)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C)C(F)(F)F)C
• CACTVS 3.370: CC(C)CC(=O)N[CH](C(C)C)C(=O)N[CH](C(C)C)C(=O)N[CH]([CH](O)CC(=O)N[CH](C)C(=O)N[CH]([CH](O)CC(O)=O)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)O)O)C(F)(F)F)O)C(F)(F)F

SMILES CANONICAL

• CACTVS 3.370: CC(C)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](O)CC(O)=O)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)O)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/C28H45F6N5O9/c1-11(2)8-17(42)36-20(12(3)4)25(47)37-21(13(5)6)26(48)39-22(27(29,30)31)15(40)9-18(43)35-14(7)24(46)38-23(28(32,33)34)16(41)10-19(44)45/h11-16,20-23,40-41H,8-10H2,1-7H3,(H,35,43)(H,36,42)(H,37,47)(H,38,46)(H,39,48)(H,44,45)/t14-,15-,16-,20-,21-,22+,23+/m0/s1

InChIKey

• InChI 1.03: UDWBPCUKJLZZFA-AIBCRYBESA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (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-oic acid (non-preferred name)
• OpenEye OEToolkits 1.7.0: (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]pentanoic acid

PDBエントリ

全1件を表示しています

PDB-1xe6:
Structure of plasmepsin II in complex of an pepstatin analogue