ChemComp-4LY: [3-(4-{2-[3,5-difluoro-4-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 4LY
• 名称: 名称: [3-(4-{2-[3,5-difluoro-4-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)-1-(ethanesulfonyl)azetidin-3-yl]acetonitrile

Chemical information

組成

組成式: C₂₈H₂₉F₂N₉O₂S / 原子数: 71 / 化学式量: 593.651 / 形式電荷: 0

その他

7ree

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

履歴

作成	2021年7月13日
公開	2021年9月1日

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

詳細

SMILES

• ACDLabs 12.01: O=S(=O)(CC)N1CC(C1)(CC#N)n1ncc(c1)c1nc(Nc2cc(F)c(C3=CCN(C)CC3)c(F)c2)nc2[NH]ccc21
• CACTVS 3.385: CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4cc(F)c(c(F)c4)C5=CCN(C)CC5)nc6[nH]ccc36
• OpenEye OEToolkits 2.0.7: CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4nc(n3)Nc5cc(c(c(c5)F)C6=CCN(CC6)C)F

SMILES CANONICAL

• CACTVS 3.385: CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4cc(F)c(c(F)c4)C5=CCN(C)CC5)nc6[nH]ccc36
• OpenEye OEToolkits 2.0.7: CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4nc(n3)Nc5cc(c(c(c5)F)C6=CCN(CC6)C)F

InChI

• InChI 1.03: InChI=1S/C28H29F2N9O2S/c1-3-42(40,41)38-16-28(17-38,7-8-31)39-15-19(14-33-39)25-21-4-9-32-26(21)36-27(35-25)34-20-12-22(29)24(23(30)13-20)18-5-10-37(2)11-6-18/h4-5,9,12-15H,3,6-7,10-11,16-17H2,1-2H3,(H2,32,34,35,36)

InChIKey

• InChI 1.03: MXGPFEUZRMBECL-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: [3-(4-{2-[3,5-difluoro-4-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)-1-(ethanesulfonyl)azetidin-3-yl]acetonitrile
• OpenEye OEToolkits 2.0.7: 2-[3-[4-[2-[[3,5-bis(fluoranyl)-4-(1-methyl-3,6-dihydro-2~{H}-pyridin-4-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonyl-azetidin-3-yl]ethanenitrile

PDBエントリ

全1件を表示しています

PDB-7ree:
High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to YM2-059