ChemComp-0ZI: amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 0ZI
• 名称: 名称: amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]amino}methaniminium; 別称: DAPA

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

• 1-(N(sup alpha)-Dansyl-L-arginyl)-4-ethylpiperidine (PubChem, ChemSpider)
• 5-Dimethylamino-napthalene-1-sulfonic acid[1-(4-ethyl-piperidine-1-carbonyl)-4-guandino-butyl]-amide (Beilstein)
• ANS-ARG-EPI (ChemSpider)
• ANS-ARG-EPI-BRN 1612577 (PubChem)
• BRN 1612577 (wikigenes)
• DAPA (PDB)
• Dansylarginine N-(3-ethyl-1,5-pentanediyl)amide (Scifinder, ChemSpider)
• Piperidine, 1-(5-((aminoiminomethyl)amino)-2-(((5-(dimethylamino)-1-naphthalenyl)sulfonyl)amino)-1-oxopentyl)-4-ethyl-, (S)- (PubChem, ChemSpider)
• Piperidine, 1-[(2S)-5-[(aminoiminomethyl)amino]-2-[[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]amino]-1-oxopentyl]-4-ethyl-(9CI) (Scifinder)
• Piperidine, 1-[5-[(aminoiminomethyl)amino]-2-[[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]amino]-1-oxopentyl]-4-ethyl-, (S)- (Scifinder)
• dansylarginine N-(3-ethyl-1,5-pentanediyl)amide (PubChem)

Annotation

• 分子機能: fluorescent inhibitor of thrombin / 情報源: PubChem
• 分子機能: Inhibitor of THROMBIN, EC: 3.4.21.5EC: Inhibitor of THROMBIN, EC: 3.4.21.5 / 情報源: PubMed: 15299843

External info

• Beilstein: 1612577
• ChemIDplus: 055381721
• LeadScope: LS-114204
• ChemSpider: 109010
• PubChem: 122235
• CAS: 55381-72-1
• [MeSH_Unique_ID] MeSH: C019162

Family

DAPA based inhibitor

dansylarginine-N-(3-ethyl-1,5-pentanediyl)amide / RWJ-50215

Chemical information

組成

組成式: C₂₅H₃₉N₆O₃S / 原子数: 74 / 化学式量: 503.681 / 形式電荷: 1

その他

1fpc

ANS

ARG

EPI

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: 0ZI / 理論座標の詳細: Corina / モデル座標のPDB-ID: 1FPC / モデル座標の詳細: not provided / 子要素: ANS, ARG, EPI

履歴

作成	2008年8月5日
記述子を修正	2011年6月4日
Modify synonyms	2021年3月1日

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

詳細

SMILES

• ACDLabs 10.04: O=C(N1CCC(CC)CC1)C(NS(=O)(=O)c3c2cccc(N(C)C)c2ccc3)CCCNC(=[NH2+])\N
• CACTVS 3.341: CC[CH]1CCN(CC1)C(=O)[CH](CCCNC(N)=[NH2+])N[S](=O)(=O)c2cccc3c(cccc23)N(C)C

SMILES CANONICAL

• CACTVS 3.341: CC[C@@H]1CCN(CC1)C(=O)[C@H](CCCNC(N)=[NH2+])N[S](=O)(=O)c2cccc3c(cccc23)N(C)C

InChI

• InChI 1.03: InChI=1S/C25H38N6O3S/c1-4-18-13-16-31(17-14-18)24(32)21(10-7-15-28-25(26)27)29-35(33,34)23-12-6-8-19-20(23)9-5-11-22(19)30(2)3/h5-6,8-9,11-12,18,21,29H,4,7,10,13-17H2,1-3H3,(H4,26,27,28)/p+1/t21-/m0/s1

InChIKey

• InChI 1.03: IIYZWOIELWZHJV-NRFANRHFSA-O

SYSTEMATIC NAME

• ACDLabs 10.04: amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]amino}methaniminium
• OpenEye OEToolkits 1.5.0: [amino-[[(4S)-4-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]-5-(4-ethylpiperidin-1-yl)-5-oxo-pentyl]amino]methylidene]azanium

PDBエントリ

全1件を表示しています

PDB-1fpc:
ACTIVE SITE MIMETIC INHIBITION OF THROMBIN