ChemComp-954: 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylsulfanyl)pyrimidin-...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 954
• 名称: 名称: 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylsulfanyl)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile

Chemical information

組成

組成式: C₁₈H₁₈FN₇OS₂ / 原子数: 47 / 化学式量: 431.51 / 形式電荷: 0

その他

5hdz

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: 954 / 理論座標の詳細: Corina / モデル座標のPDB-ID: 5HDZ

履歴

作成	2016年1月12日
公開	2016年3月16日

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

詳細

SMILES

• ACDLabs 12.01: Fc1c(SC)nc(nc1C)N3CC2C(=O)N(C)C(=[N@H])NC2(C3)c4sc(cc4)C#N
• CACTVS 3.385: CSc1nc(nc(C)c1F)N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4sc(cc4)C#N
• OpenEye OEToolkits 2.0.4: Cc1c(c(nc(n1)N2CC3C(=O)N(C(=N)NC3(C2)c4ccc(s4)C#N)C)SC)F

SMILES CANONICAL

• CACTVS 3.385: CSc1nc(nc(C)c1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4sc(cc4)C#N
• OpenEye OEToolkits 2.0.4: [H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3nc(c(c(n3)SC)F)C)c4ccc(s4)C#N

InChI

• InChI 1.03: InChI=1S/C18H18FN7OS2/c1-9-13(19)14(28-3)23-17(22-9)26-7-11-15(27)25(2)16(21)24-18(11,8-26)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,24)/t11-,18-/m0/s1

InChIKey

• InChI 1.03: RVOBSBJZKQOYEK-VOJFVSQTSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylsulfanyl)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile
• OpenEye OEToolkits 2.0.4: 5-[(4~{a}~{R},7~{a}~{R})-2-azanylidene-6-(5-fluoranyl-4-methyl-6-methylsulfanyl-pyrimidin-2-yl)-3-methyl-4-oxidanylidene-1,4~{a},5,7-tetrahydropyrrolo[3,4-d]pyrimidin-7~{a}-yl]thiophene-2-carbonitrile

PDBエントリ

全1件を表示しています

PDB-5hdz:
BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methyl-6-(methylthio)pyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium