ChemComp-A79: N-{1-BENZYL-(2S,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRID...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: A79
• 名称: 名称: N-{1-benzyl-(2S,3S)-2,3-dihydroxy-4-[3-methyl-2-(3-methyl-3-pyridin-2-ylmethyl-ureido)-butyrylamino]-5-phenyl-pentyl}-3-methyl-2-(3-methyl-3-pyridin-2-ylmethyl-ureido)-butyramide; 日化辞名称: A-76928

Chemical information

組成

組成式: C₄₄H₅₈N₈O₆ / 原子数: 116 / 化学式量: 794.981 / 形式電荷: 0

その他

1hvk

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: A79 / モデル座標のPDB-ID: 1HVK

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 / 日化辞 / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 10.04: O=C(N(Cc1ncccc1)C)NC(C(=O)NC(Cc2ccccc2)C(O)C(O)C(NC(=O)C(NC(=O)N(C)Cc3ncccc3)C(C)C)Cc4ccccc4)C(C)C
• CACTVS 3.341: CC(C)[CH](NC(=O)N(C)Cc1ccccn1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH](O)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)N(C)Cc4ccccn4)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)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccccn4

SMILES CANONICAL

• CACTVS 3.341: CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)N(C)Cc4ccccn4)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)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccccn4

InChI

• InChI 1.03: InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39-,40-/m0/s1

InChIKey

• InChI 1.03: QPVWMQXBTCSLCB-UNHORJANSA-N

SYSTEMATIC NAME

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

PDBエントリ

全2件を表示しています

PDB-1hvc:
CRYSTAL STRUCTURE OF A TETHERED DIMER OF HIV-1 PROTEASE COMPLEXED WITH AN INHIBITOR

PDB-1hvk:
INFLUENCE OF STEREOCHEMISTRY ON ACTIVITY AND BINDING MODES FOR C2 SYMMETRY-BASED DIOL INHIBITORS OF HIV-1 PROTEASE