ChemComp-0ZG: 3-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-piperidin-1-y...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 0ZG
• 名称: 名称: 3-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide; 別称: 4-TAPAP

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

• 3-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide (PubChem)
• 3-[(S)-3-Oxo-3-piperidin-1-yl-2-(toluene-4-sulfonylamino)-propyl]-benzamidine (PubChem)
• 4-TAPAP (PDB, Scifinder)
• 4-Tapap (ChemSpider)
• 4-[3-Oxo-3-piperidin-1-yl-2-(toluene-4-sulfonylamino)-propyl]-benzamidine (Beilstein)
• 4-tapap (PubChem)
• N(alpha)-(4-Toluenesulfonyl)-4-amidinophenylalanylpiperidine (PubChem, ChemSpider)
• N(alpha)-tosyl-(3-amidinophenyl)alanine piperidide (PubChem)
• N-(p-Amidino-alpha-(piperidinocarbonyl)phenethyl)-p-toluenesulfonamide (PubChem, ChemSpider)
• Piperidine, 1-(3-(4-(aminoiminomethyl)phenyl)-2-(((4-methylphenyl)sulfonyl)amino)-1-oxopropyl)-, (+-)- (PubChem)
• Piperidine, 1-(3-(4-(aminoiminomethyl)phenyl)-2-((4-methylphenyl)sulfonylamino)-1-oxopropyl)- (PubChem, ChemSpider)
• Piperidine, 1-[3-[4-(aminoiminomethyl)phenyl]-2-[[(4-methylphenyl)sulfonyl]amino]-1-oxopropyl]-(9CI) (Scifinder)
• S 2576 (Scifinder)
• S 2576 (thrombin inhibitor) (Scifinder)
• p-Toluenesulfonamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)- (PubChem)
• p-Toluenesulfonamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-lamino)-1-oxopropyl)- (ChemSpider)

Annotation

• 分子機能: binds to thrombin and trypsin / 情報源: PubChem
• 分子機能: Inhibitor of TRYPSIN,EC: 3.4.21.4 / 情報源: PubMed: 1879520

External info

• Beilstein: 1274845
• LeadScope: LS-154094
• ChemSpider: 117745
• ChemSpider: 394853
• ChEBI: 338637
• PubChem: 133476
• PubChem: 447889
• CAS: 73438-62-7
• [MeSH_Unique_ID] MeSH: C070567

Family

N alpha-tosylated piperidides of amidino-phenylalanine

4-TAPAP

Chemical information

組成

組成式: C₂₂H₂₈N₄O₃S / 原子数: 58 / 化学式量: 428.548 / 形式電荷: 0

その他

1pph

TSU

PIP

APM

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: 0ZG / 理論座標の詳細: Corina / モデル座標のPDB-ID: 1pph / モデル座標の詳細: not provided / 子要素: TSU, PIP, APM

履歴

作成	2008年8月5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 / BindingDB / ChEMBL / PubChem / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: O=C(N1CCCCC1)C(NS(=O)(=O)c2ccc(cc2)C)Cc3cccc(C(=[N@H])N)c3
• CACTVS 3.370: Cc1ccc(cc1)[S](=O)(=O)N[CH](Cc2cccc(c2)C(N)=N)C(=O)N3CCCCC3
• OpenEye OEToolkits 1.7.0: Cc1ccc(cc1)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCCCC3

SMILES CANONICAL

• CACTVS 3.370: Cc1ccc(cc1)[S](=O)(=O)N[C@@H](Cc2cccc(c2)C(N)=N)C(=O)N3CCCCC3
• OpenEye OEToolkits 1.7.0: [H]/N=C(/c1cccc(c1)C[C@@H](C(=O)N2CCCCC2)NS(=O)(=O)c3ccc(cc3)C)\N

InChI

• InChI 1.03: InChI=1S/C22H28N4O3S/c1-16-8-10-19(11-9-16)30(28,29)25-20(22(27)26-12-3-2-4-13-26)15-17-6-5-7-18(14-17)21(23)24/h5-11,14,20,25H,2-4,12-13,15H2,1H3,(H3,23,24)/t20-/m0/s1

InChIKey

• InChI 1.03: RNNMXTSTLVYYQG-FQEVSTJZSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 3-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-(piperidin-1-yl)propyl]benzenecarboximidamide
• OpenEye OEToolkits 1.7.0: 3-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-piperidin-1-yl-propyl]benzenecarboximidamide

PDBエントリ

全1件を表示しています

PDB-1pph:
GEOMETRY OF BINDING OF THE NALPHA-TOSYLATED PIPERIDIDES OF M-AMIDINO-, P-AMIDINO-AND P-GUANIDINO PHENYLALANINE TO THROMBIN AND TRYPSIN: X-RAY CRYSTAL STRUCTURES OF THEIR TRYPSIN COMPLEXES AND MODELING OF THEIR THROMBIN COMPLEXES