ChemComp-BAY: N-(1-BENZYL-2,3-DIHYDROXY-4-{3-METHYL-2-[2-(2-METHYL-PROPANE-2-SU...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: BAY
• 名称: 名称: N-(1-benzyl-2,3-dihydroxy-4-{3-methyl-2-[2-(2-methyl-propane-2-sulfonylmethyl)-3-naphthalen-1-yl-propionylamino]-butyrylamino}-5-phenyl-pentyl)-3-methyl-2-[2-(2-methyl-propane-2-sulfonylmethyl)-3-naphthalen-1-yl-propionylamino]-butyramide

Chemical information

組成

組成式: C₆₄H₈₂N₄O₁₀S₂ / 原子数: 162 / 化学式量: 1131.487 / 形式電荷: 0

その他

1vik

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

履歴

作成	1999年7月8日
記述子を修正	2011年6月4日

• 外部リンク: UniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 10.04: O=S(=O)(C(C)(C)C)CC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(O)C(NC(=O)C(NC(=O)C(CS(=O)(=O)C(C)(C)C)Cc3c2ccccc2ccc3)C(C)C)Cc4ccccc4)C(C)C)Cc6c5ccccc5ccc6
• CACTVS 3.341: CC(C)[CH](NC(=O)[CH](Cc1cccc2ccccc12)C[S](=O)(=O)C(C)(C)C)C(=O)N[CH](Cc3ccccc3)[CH](O)[CH](O)[CH](Cc4ccccc4)NC(=O)[CH](NC(=O)[CH](Cc5cccc6ccccc56)C[S](=O)(=O)C(C)(C)C)C(C)C
• OpenEye OEToolkits 1.5.0: CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C(Cc3cccc4c3cccc4)CS(=O)(=O)C(C)(C)C)O)O)NC(=O)C(Cc5cccc6c5cccc6)CS(=O)(=O)C(C)(C)C

SMILES CANONICAL

• CACTVS 3.341: CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)C[S](=O)(=O)C(C)(C)C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)[C@H](O)[C@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@H](Cc5cccc6ccccc56)C[S](=O)(=O)C(C)(C)C)C(C)C
• OpenEye OEToolkits 1.5.0: CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H]([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cccc4c3cccc4)CS(=O)(=O)C(C)(C)C)O)O)NC(=O)[C@H](Cc5cccc6c5cccc6)CS(=O)(=O)C(C)(C)C

InChI

• InChI 1.03: InChI=1S/C64H82N4O10S2/c1-41(2)55(67-59(71)49(39-79(75,76)63(5,6)7)37-47-31-21-29-45-27-17-19-33-51(45)47)61(73)65-53(35-43-23-13-11-14-24-43)57(69)58(70)54(36-44-25-15-12-16-26-44)66-62(74)56(42(3)4)68-60(72)50(40-80(77,78)64(8,9)10)38-48-32-22-30-46-28-18-20-34-52(46)48/h11-34,41-42,49-50,53-58,69-70H,35-40H2,1-10H3,(H,65,73)(H,66,74)(H,67,71)(H,68,72)/t49-,50-,53+,54+,55+,56+,57-,58-/m1/s1

InChIKey

• InChI 1.03: SLMNRLLEZHMSPU-GUGFCMTPSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: (2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(2-{[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino}-3-methylbutanamide) (non-preferred name)
• OpenEye OEToolkits 1.5.0: (2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-yl-propanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-yl-propanoyl]amino]-3-methyl-butanoyl]amino]-3,4-dihydroxy-1,6-diphenyl-hexan-2-yl]-3-methyl-butanamide

PDBエントリ

全2件を表示しています

PDB-1vij:
HIV-1 PROTEASE COMPLEXED WITH THE INHIBITOR HOE/BAY 793 HEXAGONAL FORM

PDB-1vik:
HIV-1 PROTEASE COMPLEXED WITH THE INHIBITOR HOE/BAY 793 ORTHORHOMBIC FORM