ChemComp-V1G: (1S,2S)-N-[2'-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-3'...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: V1G
• 名称: 名称: (1S,2S)-N-[2'-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-3'-(hydroxymethyl)-1-methyl-6-oxo[1,6-dihydro[3,4'-bipyridine]]-5-yl]-2-fluorocyclopropane-1-carboxamide

Chemical information

組成

組成式: C₂₈H₂₇F₂N₅O₄ / 原子数: 66 / 化学式量: 535.542 / 形式電荷: 0

その他

6xe4

タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: V1G / 理論座標の詳細: Corina / モデル座標のPDB-ID: 6XE4

履歴

作成	2020年6月12日
公開	2020年7月22日

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

詳細

SMILES

• ACDLabs 12.01: CC(c4cc(F)c5C(=O)N(c3c(c(C=2C=C(NC(=O)C1C(C1)F)C(=O)N(C=2)C)ccn3)CO)N=Cc5c4)(C)C
• CACTVS 3.385: CN1C=C(C=C(NC(=O)[CH]2C[CH]2F)C1=O)c3ccnc(N4N=Cc5cc(cc(F)c5C4=O)C(C)(C)C)c3CO
• OpenEye OEToolkits 2.0.7: CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3c(c(ccn3)C4=CN(C(=O)C(=C4)NC(=O)C5CC5F)C)CO

SMILES CANONICAL

• CACTVS 3.385: CN1C=C(C=C(NC(=O)[C@@H]2C[C@@H]2F)C1=O)c3ccnc(N4N=Cc5cc(cc(F)c5C4=O)C(C)(C)C)c3CO
• OpenEye OEToolkits 2.0.7: CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3c(c(ccn3)C4=CN(C(=O)C(=C4)NC(=O)[C@@H]5C[C@@H]5F)C)CO

InChI

• InChI 1.03: InChI=1S/C28H27F2N5O4/c1-28(2,3)16-7-14-11-32-35(27(39)23(14)21(30)9-16)24-19(13-36)17(5-6-31-24)15-8-22(26(38)34(4)12-15)33-25(37)18-10-20(18)29/h5-9,11-12,18,20,36H,10,13H2,1-4H3,(H,33,37)/t18-,20+/m1/s1

InChIKey

• InChI 1.03: SEGFWFQHVPYNMS-QUCCMNQESA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (1S,2S)-N-[2'-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-3'-(hydroxymethyl)-1-methyl-6-oxo[1,6-dihydro[3,4'-bipyridine]]-5-yl]-2-fluorocyclopropane-1-carboxamide
• OpenEye OEToolkits 2.0.7: (1~{S},2~{S})-~{N}-[5-[2-(6-~{tert}-butyl-8-fluoranyl-1-oxidanylidene-phthalazin-2-yl)-3-(hydroxymethyl)pyridin-4-yl]-1-methyl-2-oxidanylidene-pyridin-3-yl]-2-fluoranyl-cyclopropane-1-carboxamide

PDBエントリ

全1件を表示しています

PDB-6xe4:
BTK Fluorocyclopropyl amide inhibitor, Compound 25