BIRD-PRD_000823: N-propanoyl-D-alanyl-(4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-N-{(1R...

基本情報

• 登録情報: データベース: 生物学的重要分子辞書 (BIRD) / ID: PRD_000823
• 状態: 状態: REF ONLY
• 名称: N-propanoyl-D-alanyl-(4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-N-{(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide

BIRD information

• タイプ: ペプチド様 / Antiviral
• ダウンロード: Molecular definition / Chemical definition

Chemical information

組成

組成式: C₂₉H₃₄BrN₅O₇S / 化学式量: 676.579

• その他: タイプ: peptide-like

履歴

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

詳細

SMILES

• ACDLabs 12.01: O=C(N5C(C(=O)NC2(C(=O)NS(=O)(=O)C1CC1)CC2\C=C)CC(Oc3nccc4c3cc(Br)cc4)C5)C(NC(=O)CC)C
• CACTVS 3.370: CCC(=O)N[CH](C)C(=O)N1C[CH](C[CH]1C(=O)N[C]2(C[CH]2C=C)C(=O)N[S](=O)(=O)C3CC3)Oc4nccc5ccc(Br)cc45
• OpenEye OEToolkits 1.7.6: CCC(=O)NC(C)C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC3)Oc4c5cc(ccc5ccn4)Br

SMILES CANONICAL

• CACTVS 3.370: CCC(=O)N[C@H](C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)N[S](=O)(=O)C3CC3)Oc4nccc5ccc(Br)cc45
• OpenEye OEToolkits 1.7.6: CCC(=O)N[C@H](C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC3)Oc4c5cc(ccc5ccn4)Br

InChI

• InChI 1.03: InChI=1S/C29H34BrN5O7S/c1-4-18-14-29(18,28(39)34-43(40,41)21-8-9-21)33-25(37)23-13-20(15-35(23)27(38)16(3)32-24(36)5-2)42-26-22-12-19(30)7-6-17(22)10-11-31-26/h4,6-7,10-12,16,18,20-21,23H,1,5,8-9,13-15H2,2-3H3,(H,32,36)(H,33,37)(H,34,39)/t16-,18+,20-,23?,29-/m1/s1

InChIKey

• InChI 1.03: UASANAAIVKZTRJ-PVQPNVHXSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-propanoyl-D-alanyl-(4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-N-{(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide
• OpenEye OEToolkits 1.7.6: (2S,4R)-4-(7-bromanylisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenyl-cyclopropyl]-1-[(2R)-2-(propanoylamino)propanoyl]pyrrolidine-2-carboxamide

PDBエントリ

全1件を表示しています

PDB-3oyp:
HCV NS3/4A in complex with ligand 3