ChemComp-1Z7: N-(3-methylbutanoyl)-L-valyl-N-{(1S)-1-[(R)-[(1R)-1-benzyl-2-meth...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 1Z7
• 名称: 名称: N-(3-methylbutanoyl)-L-valyl-N-{(1S)-1-[(R)-[(1R)-1-benzyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-methylbutyl}-L-; 別称: IVA-VAL-VAL-LP(0)FOMe; 日化辞名称: (S)-2-[[(R)-1-[(イソバレリル-L-Val-L-Val-)アミノ]-3-メチルブチル]ホスホニルオキシ](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

• (R-(R*,S*))-N-(3-Methyl-1-oxobutyl)-L-valyl-N-(1-(hydroxy(2-methoxy-2-oxo-1-(phenylmethyl)ethoxy)phosphinyl)-3-methylbutyl)-L-valinamide (PubChem, ChemSpider)
• (S)-2-[Hydroxy-((R)-3-methyl-1-{(S)-3-methyl-2-[(R)-3-methyl-2-(3-methyl-butrylamino)-butyrlamino]-butyrlamino}=butyl)-phophinoloxy]-3-phenyl-propionic acid methyl ester (Beilstein)
• IVA-VAL-VAL-PLE-OPH (PubChem)
• Isovaleryl-valyl-valyl-leucine phosphinate-3-phenyllactic acid methyl ester (PubChem, ChemSpider)
• Iva-Val-Val-LeuP-(O)Phe-OMe (Beilstein)
• Iva-val-val-leu(P)-(O)phe-ome (PubChem, ChemSpider)
• Ivavvl(P)(O)fome (PubChem)
• Ivavvl(P)(O)fomeP)-(O)phe-ome (ChemSpider)
• L-Valinamide, N-(3-methyl-1-oxobutyl)-L-valyl-N-(1-(hydroxy(2-methoxy-2-oxo-1-(phenylmethyl)ethoxy)phosphinyl)-3-methylbutyl)-, (R-(R*,S*))- (PubChem, ChemSpider)
• L-Valinamide, N-(3-methyl-1-oxobutyl)-L-valyl-N-[(1R)-1-[hydroxy[(1S)-2-methoxy-2-oxo-1-(phenylmethyl)ethoxy]phosphinyl]-3-methylbutyl]-(9CI) (Scifinder)
• L-Valinamide, N-(3-methyl-1-oxobutyl)-L-valyl-N-[1-[hydroxy[2-methoxy-2-oxo-1-(phenylmethyl)ethoxy]phosphinyl]-3-methylbutyl]-, [R-(R*,S*)]- (Scifinder)

Annotation

• 分子機能: Inhibitor of PENICILLOPEPSINEC: 3.4.23.20 / 情報源: PubMed: 1606144
• 分子機能: inhibitor of aspartyl proteinases / 情報源: PubChem

External info

• Beilstein: 4284313
• ChemSpider: 115869
• ChemSpider: 394857
• ChemSpider: 394857
• PubChem: 131042
• PubChem: 447894
• PubChem: 447894
• CAS: 128923-36-4
• [MeSH_Unique_ID] MeSH: C075108

Family

IVA-VV/N-based-phosphonate-containing inhibitors

IVA VAL VAL P0L ALA MA / IVA-VAL-VAL-LEU(P)-(O)PHE-OME

Chemical information

組成

組成式: C₃₀H₅₀N₃O₈P / 原子数: 92 / 化学式量: 611.707 / 形式電荷: 0

その他

1ppl

IVA

VAL

VAL

ZPH

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: 1Z7 / 理論座標の詳細: Corina / モデル座標のPDB-ID: 1PPL / モデル座標の詳細: not provided / 子要素: IVA, VAL, VAL, ZPH

履歴

作成	2008年8月19日
Other modification	2010年10月22日
aromatic_flag"を修正	2011年6月4日
記述子を修正	2011年6月4日
Modify synonyms	2020年6月5日

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

詳細

SMILES

• ACDLabs 12.01: O=C(NC(C(=O)NC(C(=O)NC(CC(C)C)P(=O)(OC(C(=O)OC)Cc1ccccc1)O)C(C)C)C(C)C)CC(C)C
• CACTVS 3.370: COC(=O)[CH](Cc1ccccc1)O[P](O)(=O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](NC(=O)CC(C)C)C(C)C)C(C)C
• OpenEye OEToolkits 1.7.0: CC(C)CC(NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)P(=O)(O)OC(Cc1ccccc1)C(=O)OC

SMILES CANONICAL

• CACTVS 3.370: COC(=O)[C@H](Cc1ccccc1)O[P](O)(=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 1.7.0: CC(C)C[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)OC

InChI

• InChI 1.03: InChI=1S/C30H50N3O8P/c1-18(2)15-24(34)31-26(20(5)6)29(36)33-27(21(7)8)28(35)32-25(16-19(3)4)42(38,39)41-23(30(37)40-9)17-22-13-11-10-12-14-22/h10-14,18-21,23,25-27H,15-17H2,1-9H3,(H,31,34)(H,32,35)(H,33,36)(H,38,39)/t23-,25+,26-,27-/m0/s1

InChIKey

• InChI 1.03: ZZHDLOZXEAHENM-KMQNXVAFSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-hydroxy{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy}phosphoryl]-3-methylbutyl}-L-valinamide
• OpenEye OEToolkits 1.7.0: [(2S)-1-methoxy-1-oxo-3-phenyl-propan-2-yl]oxy-[(1R)-3-methyl-1-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]butyl]phosphinic acid

PDBエントリ

全1件を表示しています

PDB-1ppl:
CRYSTALLOGRAPHIC ANALYSIS OF TRANSITION-STATE MIMICS BOUND TO PENICILLOPEPSIN: PHOSPHORUS-CONTAINING PEPTIDE ANALOGUES