ChemComp-ZMS: N,N'-{oxybis[(ethane-2,1-diyl)oxy(1-oxoethane-2,1-diyl)piperidine...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: ZMS
• 名称: 名称: N,N'-{oxybis[(ethane-2,1-diyl)oxy(1-oxoethane-2,1-diyl)piperidine-1,4-diyl]}bis{4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluorobenzamide}

Chemical information

組成

組成式: C₆₂H₇₆Cl₂F₂N₁₄O₁₁S₂ / 原子数: 169 / 化学式量: 1366.387 / 形式電荷: 0

その他

7mr5

タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: ZMS / 理論座標の詳細: Corina / モデル座標のPDB-ID: 7MR5

履歴

作成	2021年5月10日
公開	2022年5月18日

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

詳細

SMILES

• ACDLabs 12.01: CC(C)(C)S(=O)(=O)Nc1cc(ccc1Cl)Nc1nc(ncc1C)Nc1ccc(c(F)c1)C(=O)NC1CCN(CC1)C(=O)COCCOCCOCC(=O)N1CCC(NC(=O)c2ccc(Nc3nc(Nc4ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c4)c(C)cn3)cc2F)CC1
• CACTVS 3.385: Cc1cnc(Nc2ccc(c(F)c2)C(=O)N[CH]3CCN(CC3)C(=O)COCCOCCOCC(=O)N4CC[CH](CC4)NC(=O)c5ccc(Nc6ncc(C)c(Nc7ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c7)n6)cc5F)nc1Nc8ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c8
• OpenEye OEToolkits 2.0.7: Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(c(c3)F)C(=O)NC4CCN(CC4)C(=O)COCCOCCOCC(=O)N5CCC(CC5)NC(=O)c6ccc(cc6F)Nc7ncc(c(n7)Nc8ccc(c(c8)NS(=O)(=O)C(C)(C)C)Cl)C

SMILES CANONICAL

• CACTVS 3.385: Cc1cnc(Nc2ccc(c(F)c2)C(=O)N[C@@H]3CCN(CC3)C(=O)COCCOCCOCC(=O)N4CC[C@@H](CC4)NC(=O)c5ccc(Nc6ncc(C)c(Nc7ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c7)n6)cc5F)nc1Nc8ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c8
• OpenEye OEToolkits 2.0.7: Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(c(c3)F)C(=O)NC4CCN(CC4)C(=O)COCCOCCOCC(=O)N5CCC(CC5)NC(=O)c6ccc(cc6F)Nc7ncc(c(n7)Nc8ccc(c(c8)NS(=O)(=O)C(C)(C)C)Cl)C

InChI

• InChI 1.03: InChI=1S/C62H76Cl2F2N14O11S2/c1-37-33-67-59(75-55(37)69-43-11-15-47(63)51(31-43)77-92(85,86)61(3,4)5)73-41-9-13-45(49(65)29-41)57(83)71-39-17-21-79(22-18-39)53(81)35-90-27-25-89-26-28-91-36-54(82)80-23-19-40(20-24-80)72-58(84)46-14-10-42(30-50(46)66)74-60-68-34-38(2)56(76-60)70-44-12-16-48(64)52(32-44)78-93(87,88)62(6,7)8/h9-16,29-34,39-40,77-78H,17-28,35-36H2,1-8H3,(H,71,83)(H,72,84)(H2,67,69,73,75)(H2,68,70,74,76)

InChIKey

• InChI 1.03: QKJZSKDMERAPEK-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N,N'-{oxybis[(ethane-2,1-diyl)oxy(1-oxoethane-2,1-diyl)piperidine-1,4-diyl]}bis{4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluorobenzamide}
• OpenEye OEToolkits 2.0.7: 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-~{N}-[1-[2-[2-[2-[2-[4-[[4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-phenyl]carbonylamino]piperidin-1-yl]-2-oxidanylidene-ethoxy]ethoxy]ethoxy]ethanoyl]piperidin-4-yl]-2-fluoranyl-benzamide

PDBエントリ

全2件を表示しています

PDB-7mr5:
Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-052

PDB-7mrc:
Crystal structure of the first bromodomain (BD1) of human BRDT bound to GXH-II-052