ChemComp-EEF: N-(3-biphenyl-4-ylpropanoyl)-L-alpha-glutamyl-L-alpha-glutamyl-amide

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: EEF
• 名称: 名称: N-(3-biphenyl-4-ylpropanoyl)-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-Biphenyl-4-Ylpropanoyl)-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: 46861566

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: C₂₅H₂₉N₃O₇ / 原子数: 64 / 化学式量: 483.514 / 形式電荷: 0

その他

3ljg

0YF

GLU

GLU

NH2

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: EEF / 理論座標の詳細: Corina / モデル座標のPDB-ID: 3LJG / 子要素: 0YF, GLU, GLU, NH2

履歴

作成	2010年8月13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	2015年4月2日

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

詳細

SMILES

• ACDLabs 12.01: C(C(NC(CCC(O)=O)C(=O)NC(CCC(O)=O)C(N)=O)=O)Cc2ccc(c1ccccc1)cc2
• CACTVS 3.385: NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2ccccc2
• OpenEye OEToolkits 1.7.6: c1ccc(cc1)c2ccc(cc2)CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N

SMILES CANONICAL

• CACTVS 3.385: NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2ccccc2
• OpenEye OEToolkits 1.7.6: c1ccc(cc1)c2ccc(cc2)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/C25H29N3O7/c26-24(34)19(11-14-22(30)31)28-25(35)20(12-15-23(32)33)27-21(29)13-8-16-6-9-18(10-7-16)17-4-2-1-3-5-17/h1-7,9-10,19-20H,8,11-15H2,(H2,26,34)(H,27,29)(H,28,35)(H,30,31)(H,32,33)/t19-,20-/m0/s1

InChIKey

• InChI 1.03: KGICPKKIUBLFER-PMACEKPBSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-[3-(biphenyl-4-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-(4-phenylphenyl)propanoylamino]pentanoyl]amino]pentanoic acid

PDBエントリ

全1件を表示しています

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