ChemComp-ZMV: N,N'-[(1,16-dioxo-4,7,10,13-tetraoxahexadecane-1,16-diyl)di(piper...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: ZMV
• 名称: 名称: N,N'-[(1,16-dioxo-4,7,10,13-tetraoxahexadecane-1,16-diyl)di(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: C₆₆H₈₄Cl₂F₂N₁₄O₁₂S₂ / 原子数: 182 / 化学式量: 1438.493 / 形式電荷: 0

その他

7mrd

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

履歴

作成	2021年5月10日
公開	2022年5月18日

• 外部リンク: UniChem / ChEMBL / ChemSpider / 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)CCOCCOCCOCCOCCC(=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)NC3CCN(CC3)C(=O)CCOCCOCCOCCOCCC(=O)N4CCC(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)CCOCCOCCOCCOCCC(=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)NC3CCN(CC3)C(=O)CCOCCOCCOCCOCCC(=O)N4CCC(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)CCOCCOCCOCCOCCC(=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/C66H84Cl2F2N14O12S2/c1-41-39-71-63(79-59(41)73-47-11-15-51(67)55(37-47)81-97(89,90)65(3,4)5)77-45-9-13-49(53(69)35-45)61(87)75-43-17-23-83(24-18-43)57(85)21-27-93-29-31-95-33-34-96-32-30-94-28-22-58(86)84-25-19-44(20-26-84)76-62(88)50-14-10-46(36-54(50)70)78-64-72-40-42(2)60(80-64)74-48-12-16-52(68)56(38-48)82-98(91,92)66(6,7)8/h9-16,35-40,43-44,81-82H,17-34H2,1-8H3,(H,75,87)(H,76,88)(H2,71,73,77,79)(H2,72,74,78,80)

InChIKey

• InChI 1.03: AMHWRJBEKUEFFO-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N,N'-[(1,16-dioxo-4,7,10,13-tetraoxahexadecane-1,16-diyl)di(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-[3-[2-[2-[2-[3-[4-[[4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-phenyl]carbonylamino]piperidin-1-yl]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-fluoranyl-benzamide

PDBエントリ

全2件を表示しています

PDB-7mr6:
Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-082

PDB-7mrd:
Crystal structure of the first bromodomain (BD1) of human BRDT bound to GXH-II-082