ChemComp-EEG: N-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-alpha-glutamyl...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: EEG
• 名称: 名称: N-{3-[4-(4-phenylthiophen-2-yl)phenyl]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-[4-(4-Phenylthiophen-2-Yl)phenyl]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: 46861563

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: C₂₉H₃₁N₃O₇S / 原子数: 71 / 化学式量: 565.637 / 形式電荷: 0

その他

3lik

03J

GLU

GLU

NH2

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: EEG / 理論座標の詳細: Corina / モデル座標のPDB-ID: 3LIK / 子要素: 03J, 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	2011年9月29日

• 外部リンク: UniChem / ChemSpider / BindingDB / 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)CCc3ccc(c2scc(c1ccccc1)c2)cc3)CCC(=O)O
• CACTVS 3.370: NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2scc(c2)c3ccccc3
• OpenEye OEToolkits 1.7.0: c1ccc(cc1)c2cc(sc2)c3ccc(cc3)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)CCc1ccc(cc1)c2scc(c2)c3ccccc3
• OpenEye OEToolkits 1.7.0: c1ccc(cc1)c2cc(sc2)c3ccc(cc3)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/C29H31N3O7S/c30-28(38)22(11-14-26(34)35)32-29(39)23(12-15-27(36)37)31-25(33)13-8-18-6-9-20(10-7-18)24-16-21(17-40-24)19-4-2-1-3-5-19/h1-7,9-10,16-17,22-23H,8,11-15H2,(H2,30,38)(H,31,33)(H,32,39)(H,34,35)(H,36,37)/t22-,23-/m0/s1

InChIKey

• InChI 1.03: MMIHYNVQXYWTFM-GOTSBHOMSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-alpha-glutamyl-L-alpha-glutamine
• OpenEye OEToolkits 1.7.0: (4S)-5-azanyl-4-[[(2S)-5-hydroxy-5-oxo-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]-5-oxo-pentanoic acid

PDBエントリ

全2件を表示しています

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

PDB-3ts4:
Human MMP12 in complex with L-glutamate motif inhibitor