ChemComp-0EL: 6-ammonio-N-[(2R,4R,5R)-5-{[N-(tert-butoxycarbonyl)-L-phenylalany...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 0EL
• 名称: 名称: 6-ammonio-N-[(2R,4R,5R)-5-{[N-(tert-butoxycarbonyl)-L-phenylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]-L-norleucylphenylalanine

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

Annotation

• 分子機能: inhibitor of Endothiapepsin, EC: 3.4.23.22EC: inhibitor of Endothiapepsin, EC: 3.4.23.22 / 情報源: PubMed: 6381096

External info

• PubChem: 23586186

Family

ALC-Leu hydroxyethylene isostere containing inhibitor

6-ammonio-N-[(2R,4R,5R)-5-{[N-(tert-butoxycarbonyl)-L-phenylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-6- cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]-L-norleucylphenylalanine

Chemical information

組成

組成式: C₅₁H₇₈N₈O₉ / 原子数: 146 / 化学式量: 947.213 / 形式電荷: 2

その他

3er3

BOC

PHE

HIS

CAL

LYS

PHE

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: 0EL / 理論座標の詳細: Corina / モデル座標のPDB-ID: 3ER3 / モデル座標の詳細: not provided / 子要素: BOC, PHE, HIS, CAL, LYS, PHE

履歴

作成	2009年1月12日
aromatic_flag"を修正	2011年6月4日
記述子を修正	2011年6月4日

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

詳細

SMILES

• ACDLabs 10.04: O=C(O)C(NC(=O)C(NC(=O)C(CC(C)C)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)Cc2cnc[nH+]2)CC3CCCCC3)CCCC[NH3+])Cc4ccccc4
• CACTVS 3.341: CC(C)C[CH](C[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](Cc2c[nH]c[nH+]2)NC(=O)[CH](Cc3ccccc3)NC(=O)OC(C)(C)C)C(=O)N[CH](CCCC[NH3+])C(=O)NC(Cc4ccccc4)C(O)=O

SMILES CANONICAL

• CACTVS 3.341: CC(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)NC(Cc4ccccc4)C(O)=O

InChI

• InChI 1.03: InChI=1S/C51H76N8O9/c1-33(2)25-37(45(61)55-39(23-15-16-24-52)46(62)58-43(49(65)66)28-36-21-13-8-14-22-36)29-44(60)40(26-34-17-9-6-10-18-34)56-48(64)42(30-38-31-53-32-54-38)57-47(63)41(27-35-19-11-7-12-20-35)59-50(67)68-51(3,4)5/h7-8,11-14,19-22,31-34,37,39-44,60H,6,9-10,15-18,23-30,52H2,1-5H3,(H,53,54)(H,55,61)(H,56,64)(H,57,63)(H,58,62)(H,59,67)(H,65,66)/p+2/t37-,39+,40+,41+,42+,43?,44+/m1/s1

InChIKey

• InChI 1.03: YHLJEWZZOJLRNJ-OBSKRNKISA-P

SYSTEMATIC NAME

• ACDLabs 10.04: 6-ammonio-N-[(2R,4R,5R)-5-{[N-(tert-butoxycarbonyl)-L-phenylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]-L-norleucylphenylalanine
• OpenEye OEToolkits 1.5.0: [(5S)-5-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-propanoyl]amino]propanoyl]amino]-2-(2-methylpropyl)hexanoyl]amino]-6-[[(2S)-1-hydroxy-1-oxo-3-phenyl-propan-2-yl]amino]-6-oxo-hexyl]azanium

PDBエントリ

全1件を表示しています

PDB-3er3:
The active site of aspartic proteinases