ChemComp-4OF: N-[2-chloro-5-({2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 4OF
• 名称: 名称: N-[2-chloro-5-({2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)phenyl]-2-methylpropane-2-sulfonamide

Chemical information

組成

組成式: C₂₇H₃₁ClF₄N₆O₂S / 原子数: 72 / 化学式量: 615.086 / 形式電荷: 0

その他

7rem

タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: 4OF / 理論座標の詳細: Corina / モデル座標のPDB-ID: 7REM

履歴

作成	2021年7月13日
公開	2021年7月21日

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

詳細

SMILES

• ACDLabs 12.01: CN1CCC(CC1)c1ccc(Nc2nc(Nc3ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c3)c(cn2)C(F)(F)F)cc1F
• CACTVS 3.385: CN1CCC(CC1)c2ccc(Nc3ncc(c(Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4)n3)C(F)(F)F)cc2F
• OpenEye OEToolkits 2.0.7: CC(C)(C)S(=O)(=O)Nc1cc(ccc1Cl)Nc2c(cnc(n2)Nc3ccc(c(c3)F)C4CCN(CC4)C)C(F)(F)F

SMILES CANONICAL

• CACTVS 3.385: CN1CCC(CC1)c2ccc(Nc3ncc(c(Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4)n3)C(F)(F)F)cc2F
• OpenEye OEToolkits 2.0.7: CC(C)(C)S(=O)(=O)Nc1cc(ccc1Cl)Nc2c(cnc(n2)Nc3ccc(c(c3)F)C4CCN(CC4)C)C(F)(F)F

InChI

• InChI 1.03: InChI=1S/C27H31ClF4N6O2S/c1-26(2,3)41(39,40)37-23-14-18(6-8-21(23)28)34-24-20(27(30,31)32)15-33-25(36-24)35-17-5-7-19(22(29)13-17)16-9-11-38(4)12-10-16/h5-8,13-16,37H,9-12H2,1-4H3,(H2,33,34,35,36)

InChIKey

• InChI 1.03: RIEIAXRFOGZDDW-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-[2-chloro-5-({2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)phenyl]-2-methylpropane-2-sulfonamide
• OpenEye OEToolkits 2.0.7: ~{N}-[2-chloranyl-5-[[2-[[3-fluoranyl-4-(1-methylpiperidin-4-yl)phenyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide

PDBエントリ

全1件を表示しています

PDB-7rem:
Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor PN1-050