ChemComp-Q50: {(1S)-1-BENZYL-4-[3-CARBAMOYL-1-(1-CARBAMOYL-2-PHENYL-ETHYLCARBAM...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: Q50
• 名称: 名称: {(1S)-1-benzyl-4-[3-carbamoyl-1-(1-carbamoyl-2-phenyl-ethylcarbamoyl)-(S)-propylcarbamoyl]-2-oxo-5-phenyl-pentyl}-carbamic acid tert-butyl ester

Chemical information

組成

組成式: C₃₈H₄₇N₅O₇ / 原子数: 97 / 化学式量: 685.809 / 形式電荷: 0

その他

1izh

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: Q50 / モデル座標のPDB-ID: 1IZH

履歴

作成	2002年10月4日
記述子を修正	2011年6月4日

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

詳細

SMILES

• ACDLabs 10.04: O=C(OC(C)(C)C)NC(C(=O)CC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CCC(=O)N)Cc2ccccc2)Cc3ccccc3
• CACTVS 3.341: CC(C)(C)OC(=O)N[CH](Cc1ccccc1)C(=O)C[CH](Cc2ccccc2)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](Cc3ccccc3)C(N)=O
• OpenEye OEToolkits 1.5.0: CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)CC(Cc2ccccc2)C(=O)NC(CCC(=O)N)C(=O)NC(Cc3ccccc3)C(=O)N

SMILES CANONICAL

• CACTVS 3.341: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O
• OpenEye OEToolkits 1.5.0: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N

InChI

• InChI 1.03: InChI=1S/C38H47N5O7/c1-38(2,3)50-37(49)43-30(22-26-15-9-5-10-16-26)32(44)24-28(21-25-13-7-4-8-14-25)35(47)41-29(19-20-33(39)45)36(48)42-31(34(40)46)23-27-17-11-6-12-18-27/h4-18,28-31H,19-24H2,1-3H3,(H2,39,45)(H2,40,46)(H,41,47)(H,42,48)(H,43,49)/t28-,29+,30+,31+/m1/s1

InChIKey

• InChI 1.03: DDOOHEYBNHOFCV-BHSUFKTOSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: N~2~-{(2R,5S)-2-benzyl-5-[(tert-butoxycarbonyl)amino]-4-oxo-6-phenylhexanoyl}-L-glutaminyl-L-phenylalaninamide
• OpenEye OEToolkits 1.5.0: tert-butyl N-[(2S,5R)-6-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenyl-propan-2-yl]amino]-1,5-dioxo-pentan-2-yl]amino]-3,6-dioxo-1-phenyl-5-(phenylmethyl)hexan-2-yl]carbamate

PDBエントリ

全2件を表示しています

PDB-1izh:
Inhibitor of HIV protease with unusual binding mode potently inhibiting multi-resistant protease mutants

PDB-1izi:
Inhibitor of HIV protease with unusual binding mode potently inhibiting multi-resistant protease mutants