ChemComp-01S: N-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alanylglycinamide

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 01S
• 名称: 名称: N-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alanylglycinamide

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

• 2-(N-Hydroxycarboxamido)-4-methylpentanoyl-alanyl-glycinamide (PubChem)
• Glycinamide, N-(2-((hydroxyamino)carbonyl)-4-methyl-1-oxopentyl)-L-alanyl- (PubChem)
• Glycinamide, N-[2-[(hydroxyamino)carbonyl]-4-methyl-1-oxopentyl]-L-alanyl- (SciFinder)
• HC-MP-Ala-glynh2 (PubChem)
• N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)propanediamide (PubChem)
• N-[1-(Carbamoylmethyl-carbamoyl)-ethyl]-N'-hydroxy-2-isobutyl-malonamide (ChEBI)
• Zincov (PubChem, SciFinder)

Annotation

• 分子機能: substrate-like binding malonic acid inhibitor of MATRIX METALLO PROTEINASE-8, EC: 3.4.24.34EC: substrate-like binding malonic acid inhibitor of MATRIX METALLO PROTEINASE-8, EC: 3.4.24.34 / 情報源: PubMed: 7737183
• 作用機序: hydroxamate group interacts with the catalytic zinc in a favourable bidentate manner / 情報源: PubMed: 7737183

External info

• ChemIDplus: 071431464
• ChemSpider: 115494
• ChemSpider: 13890760
• ChemSpider: 4593416
• ChEBI: 160331
• PubChem: 130560
• PubChem: 5496618
• CAS: 71431-46-4

Family

Zincov

N-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alanylglycinamide

Chemical information

組成

組成式: C₁₂H₂₂N₄O₅ / 原子数: 43 / 化学式量: 302.327 / 形式電荷: 0

その他

1jaq

HMI

ALA

GLY

NH2

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: 01S / 理論座標の詳細: Corina / モデル座標のPDB-ID: 1JAQ / モデル座標の詳細: not provided / 子要素: HMI, ALA, GLY, NH2

履歴

作成	2008年12月12日
記述子を修正	2011年6月4日

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

詳細

SMILES

• ACDLabs 10.04: O=C(N)CNC(=O)C(NC(=O)C(C(=O)NO)CC(C)C)C
• CACTVS 3.352: CC(C)C[CH](C(=O)NO)C(=O)N[CH](C)C(=O)NCC(N)=O

SMILES CANONICAL

• CACTVS 3.352: CC(C)C[C@@H](C(=O)NO)C(=O)N[C@H](C)C(=O)NCC(N)=O

InChI

• InChI 1.03: InChI=1S/C12H22N4O5/c1-6(2)4-8(12(20)16-21)11(19)15-7(3)10(18)14-5-9(13)17/h6-8,21H,4-5H2,1-3H3,(H2,13,17)(H,14,18)(H,15,19)(H,16,20)/t7-,8-/m0/s1

InChIKey

• InChI 1.03: FGSNBBSHVNLDMX-YUMQZZPRSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: N-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alanylglycinamide
• OpenEye OEToolkits 1.6.1: (2S)-N-[(2S)-1-[(2-amino-2-oxo-ethyl)amino]-1-oxo-propan-2-yl]-N'-hydroxy-2-(2-methylpropyl)propanediamide

PDBエントリ

全1件を表示しています

PDB-1jaq:
COMPLEX OF 1-HYDROXYLAMINE-2-ISOBUTYLMALONYL-ALA-GLY-NH2 WITH THE CATALYTIC DOMAIN OF MATRIX METALLO PROTEINASE-8 (MET80 FORM)