ChemComp-EEC: N-[3-(3-phenylisoxazol-5-yl)propanoyl]-L-alpha-glutamyl-L-alpha-g...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: EEC
• 名称: 名称: N-[3-(3-phenylisoxazol-5-yl)propanoyl]-L-alpha-glutamyl-L-alpha-glutamyl-amide

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

• N-[3-(3-Phenylisoxazol-5-Yl)propanoyl]-L-Alpha-Glutamyl-L-Alpha-Glutamyl-Amide (PubChem)

Annotation

• 分子機能: inhibitor of Macrophage metalloelastase, EC: 3.4.24.65EC: inhibitor of Macrophage metalloelastase, EC: 3.4.24.65 / 情報源: PubMed: 20817735

External info

• PubChem: 46861565

Family

non-phosphinic, non-zinc-binding metalloproteinase inhibitor

N-{3-[4-(4-PHENYLTHIOPHEN-2-YL)PHENYL]PROPANOYL}-L-ALPHA-GLUTAMYL-L-ALPHA-GLUTAMYL-AMIDE / N~2~-{3-[4-(4-PHENYLTHIOPHEN-2-YL)PHENYL]PROPANOYL}-L-GLUTAMINYL-L-ALPHA-GLUTAMINE / N-[3-(3-PHENYLISOXAZOL-5-YL)PROPANOYL]-L-ALPHA-GLUTAMYL-L-ALPHA-GLUTAMYL-AMIDE / N-{3-[3-(3'-CHLOROBIPHENYL-4-YL)ISOXAZOL-5-YL]PROPANOYL}-L-ALPHA-GLUTAMYL-L-ALPHA-GLUTAMYL-AMIDE / N-(3-BIPHENYL-4-YLPROPANOYL)-L-ALPHA-GLUTAMYL-L-ALPHA-GLUTAMYL-AMIDE

Chemical information

組成

組成式: C₂₂H₂₆N₄O₈ / 原子数: 60 / 化学式量: 474.464 / 形式電荷: 0

その他

3lir

0YE

GLU

GLU

NH2

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: EEC / 理論座標の詳細: Corina / モデル座標のPDB-ID: 3LIR / 子要素: 0YE, GLU, GLU, NH2

履歴

作成	2010年3月18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 subcomponent list	2012年9月13日

• 外部リンク: UniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)CCc2onc(c1ccccc1)c2)CCC(=O)O
• CACTVS 3.370: NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)CCc1onc(c1)c2ccccc2
• OpenEye OEToolkits 1.7.6: c1ccc(cc1)c2cc(on2)CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N

SMILES CANONICAL

• CACTVS 3.370: NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1onc(c1)c2ccccc2
• OpenEye OEToolkits 1.7.6: c1ccc(cc1)c2cc(on2)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N

InChI

• InChI 1.03: InChI=1S/C22H26N4O8/c23-21(32)15(7-10-19(28)29)25-22(33)16(8-11-20(30)31)24-18(27)9-6-14-12-17(26-34-14)13-4-2-1-3-5-13/h1-5,12,15-16H,6-11H2,(H2,23,32)(H,24,27)(H,25,33)(H,28,29)(H,30,31)/t15-,16-/m0/s1

InChIKey

• InChI 1.03: LIIRZRQVACDFBI-HOTGVXAUSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-[3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]-L-alpha-glutamyl-L-alpha-glutamine
• OpenEye OEToolkits 1.7.6: (4S)-5-azanyl-5-oxidanylidene-4-[[(2S)-5-oxidanyl-5-oxidanylidene-2-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]pentanoyl]amino]pentanoic acid

PDBエントリ

全1件を表示しています

PDB-3lir:
Human MMP12 in complex with non-zinc chelating inhibitor