ChemComp-ZK4: (1R)-1-cyclopentyl-2,2,2-trifluoroethyl {(2R,4R,6S,12Z,13aS,14aR,...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: ZK4
• 名称: 名称: (1R)-1-cyclopentyl-2,2,2-trifluoroethyl {(2R,4R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate

Chemical information

組成

組成式: C₄₀H₅₁F₃N₆O₉S / 原子数: 110 / 化学式量: 848.928 / 形式電荷: 0

その他

7mm5

タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: ZK4 / 理論座標の詳細: Corina / モデル座標のPDB-ID: 7MM5

履歴

作成	2021年4月30日
公開	2022年3月9日

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

詳細

SMILES

• ACDLabs 12.01: CC1(CC1)S(=O)(=O)NC(=O)C12NC(=O)C3CC(Oc4nc5cc(OC)ccc5nc4C)CN3C(=O)C(NC(=O)OC(C3CCCC3)C(F)(F)F)CCCCCC=CC2C1
• CACTVS 3.385: COc1ccc2nc(C)c(O[CH]3C[CH]4N(C3)C(=O)[CH](CCCCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)O[CH](C7CCCC7)C(F)(F)F)nc2c1
• OpenEye OEToolkits 2.0.7: Cc1c(nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)OC(C6CCCC6)C(F)(F)F)C(=O)NS(=O)(=O)C7(CC7)C

SMILES CANONICAL

• CACTVS 3.385: COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)O[C@H](C7CCCC7)C(F)(F)F)nc2c1
• OpenEye OEToolkits 2.0.7: Cc1c(nc2cc(ccc2n1)OC)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)O[C@H](C6CCCC6)C(F)(F)F)C(=O)NS(=O)(=O)C7(CC7)C

InChI

• InChI 1.03: InChI=1S/C40H51F3N6O9S/c1-23-34(45-30-19-26(56-3)15-16-28(30)44-23)57-27-20-31-33(50)47-39(36(52)48-59(54,55)38(2)17-18-38)21-25(39)13-7-5-4-6-8-14-29(35(51)49(31)22-27)46-37(53)58-32(40(41,42)43)24-11-9-10-12-24/h7,13,15-16,19,24-25,27,29,31-32H,4-6,8-12,14,17-18,20-22H2,1-3H3,(H,46,53)(H,47,50)(H,48,52)/b13-7-/t25-,27-,29+,31+,32-,39-/m1/s1

InChIKey

• InChI 1.03: NIVLDUFKSNQSFW-FKWQUPSWSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (1R)-1-cyclopentyl-2,2,2-trifluoroethyl {(2R,4R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
• OpenEye OEToolkits 2.0.7: [(1~{R})-1-cyclopentyl-2,2,2-tris(fluoranyl)ethyl] ~{N}-[(1~{S},4~{R},6~{S},7~{Z},14~{S},18~{R})-18-(7-methoxy-3-methyl-quinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-14-yl]carbamate

PDBエントリ

全2件を表示しています

PDB-7mm5:
Crystal structure of HCV NS3/4A protease in complex with NR02-60

PDB-7mmf:
Crystal structure of HCV NS3/4A D168A protease in complex with NR02-60