ChemComp-0PO: N-[(1R)-1-{[(1S,2S)-1-benzyl-3-{(2R,4S)-2-(tert-butylcarbamoyl)-4...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 0PO
• 名称: 名称: N-[(1R)-1-{[(1S,2S)-1-benzyl-3-{(2R,4S)-2-(tert-butylcarbamoyl)-4-[(pyridin-3-ylmethyl)sulfanyl]piperidin-1-yl}-2-hydroxypropyl]carbamoyl}-2-methylpropyl]quinoline-2-carboxamide

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

• 2-Quinolinecarboxamide, N-((1S)-1-((((1S,2R)-3-((2S,4R)-2-(((1,1-dimethylethyl)amino)carbonyl)-4-((3-pyridinylmethyl) thio)-1-piperidinyl)-2-hydroxy-1-(phenylmethyl)propyl)amino)carbonyl)-2-methylpropyl)- (PubChem)
• 2-Quinolinecarboxamide, N-[(1S)-1-[[[(1S,2R)-3-[(2S,4R)-2-[[(1,1-dimethylethyl)amino]carbonyl]-4-[(3-pyridinylmethyl) thio]-1-piperidinyl]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-2-methylpropy (PubChem)
• 2-Quinolinecarboxamide, N-[(1S)-1-[[[(1S,2R)-3-[(2S,4R)-2-[[(1,1-dimethylethyl)amino]carbonyl]-4-[(3-pyridinylmethyl) thio]-1-piperidinyl]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-2-methylpropyl]- (PubChem)
• 2-Quinolinecarboxamide, N-[1-[[[3-[2-[[(1,1-dimethylethyl)amino]carbonyl]-4-[(3-pyridinylmethyl)thio]-1-piperidinyl]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-2-methylpropyl]-, [2S-[1[1R*(R*),2S*],2alpha,4alpha]]- (Scifinder)
• BILA 1096BS (Scifinder)
• BILA 1906 BS (PubChem, ChemSpider)
• BILA 1906BS (Scifinder)
• QND-VAL-HPB-PPL-PY2 (PubChem, ChemSpider)

Annotation

• 分子機能: Inhibitor of HIV-2 PROTEASE, EC: 3.4.23.47EC: Inhibitor of HIV-2 PROTEASE, EC: 3.4.23.47 / 情報源: PubMed: 7743130

External info

• ChemIDplus: 154612314
• ChemSpider: 393670
• PubChem: CID446262
• CAS: 154612-31-4

Family

hydroxyethylamine dipeptide isostere INHIBITOR

N-[(1R)-1-{[(1S,2S)-1-benzyl-3-{(2R,4S)-2-(tert-butylcarbamoyl)-4-[(pyridin-3-ylmethyl)sulfanyl]piperidin-1-yl}- 2-hydroxypropyl]carbamoyl}-2-methylpropyl]quinoline-2-carboxamide / (2S)-2-tert-butyl-N~4~-(1-ethylpropyl)-N~1~-[(2R,3S)-2-hydroxy-4-phenyl-3-{[N-(quinolin-2-ylcarbonyl)-L-threonyl] amino}butyl]butanediamide

Chemical information

組成

組成式: C₄₁H₅₂N₆O₄S / 原子数: 104 / 化学式量: 724.954 / 形式電荷: 0

その他

1ida

QNC

VAL

P0Y

NTB

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: 0PO / 理論座標の詳細: Corina / モデル座標のPDB-ID: 1IDA / モデル座標の詳細: not provided / 子要素: QNC, VAL, P0Y, NTB

履歴

作成	2008年11月7日
Other modification	2010年11月3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 / Brenda / CompTox / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: O=C(c1nc2c(cc1)cccc2)NC(C(=O)NC(C(O)CN4C(C(=O)NC(C)(C)C)CC(SCc3cccnc3)CC4)Cc5ccccc5)C(C)C
• CACTVS 3.370: CC(C)[CH](NC(=O)c1ccc2ccccc2n1)C(=O)N[CH](Cc3ccccc3)[CH](O)CN4CC[CH](C[CH]4C(=O)NC(C)(C)C)SCc5cccnc5
• OpenEye OEToolkits 1.7.0: CC(C)C(C(=O)NC(Cc1ccccc1)C(CN2CCC(CC2C(=O)NC(C)(C)C)SCc3cccnc3)O)NC(=O)c4ccc5ccccc5n4

SMILES CANONICAL

• CACTVS 3.370: CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN4CC[C@H](C[C@H]4C(=O)NC(C)(C)C)SCc5cccnc5
• OpenEye OEToolkits 1.7.0: CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@@]2CC[C@H](C[C@H]2C(=O)NC(C)(C)C)SCc3cccnc3)O)NC(=O)c4ccc5ccccc5n4

InChI

• InChI 1.03: InChI=1S/C41H52N6O4S/c1-27(2)37(45-38(49)33-18-17-30-15-9-10-16-32(30)43-33)40(51)44-34(22-28-12-7-6-8-13-28)36(48)25-47-21-19-31(52-26-29-14-11-20-42-24-29)23-35(47)39(50)46-41(3,4)5/h6-18,20,24,27,31,34-37,48H,19,21-23,25-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1

InChIKey

• InChI 1.03: IMPWGYVYFQPDFN-SZNOJMITSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-[(2S)-1-{[(2S,3R)-4-{(2S,4R)-2-(tert-butylcarbamoyl)-4-[(pyridin-3-ylmethyl)sulfanyl]piperidin-1-yl}-3-hydroxy-1-phenylbutan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
• OpenEye OEToolkits 1.7.0: N-[(2S)-1-[[(2S,3R)-4-[(1S,2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethylsulfanyl)piperidin-1-yl]-3-hydroxy-1-phenyl-butan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]quinoline-2-carboxamide

PDBエントリ

全1件を表示しています

PDB-1ida:
CRYSTAL STRUCTURES OF HIV-2 PROTEASE IN COMPLEX WITH INHIBITORS CONTAINING THE HYDROXYETHYLAMINE DIPEPTIDE ISOSTERE