ChemComp-9U7: 1-{3-[6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 9U7
• 名称: 名称: 1-{3-[6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one

Chemical information

組成

組成式: C₂₅H₃₀N₆O₂ / 原子数: 63 / 化学式量: 446.545 / 形式電荷: 0

その他

5w0f

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: 9U7 / 理論座標の詳細: Corina / モデル座標のPDB-ID: 5W0F

履歴

作成	2017年6月9日
公開	2018年3月7日

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

詳細

SMILES

• ACDLabs 12.01: c64c(c(N2CCCc1cc(ccc12)c3cnn(c3)C)nn4C5CCOC5)CN(C(C)=O)CC6
• CACTVS 3.385: Cn1cc(cn1)c2ccc3N(CCCc3c2)c4nn([CH]5CCOC5)c6CCN(Cc46)C(C)=O
• OpenEye OEToolkits 2.0.6: CC(=O)N1CCc2c(c(nn2C3CCOC3)N4CCCc5c4ccc(c5)c6cnn(c6)C)C1

SMILES CANONICAL

• CACTVS 3.385: Cn1cc(cn1)c2ccc3N(CCCc3c2)c4nn([C@H]5CCOC5)c6CCN(Cc46)C(C)=O
• OpenEye OEToolkits 2.0.6: CC(=O)N1CCc2c(c(nn2[C@H]3CCOC3)N4CCCc5c4ccc(c5)c6cnn(c6)C)C1

InChI

• InChI 1.03: InChI=1S/C25H30N6O2/c1-17(32)29-10-7-24-22(15-29)25(27-31(24)21-8-11-33-16-21)30-9-3-4-19-12-18(5-6-23(19)30)20-13-26-28(2)14-20/h5-6,12-14,21H,3-4,7-11,15-16H2,1-2H3/t21-/m0/s1

InChIKey

• InChI 1.03: OTJPVMSGEHNVNV-NRFANRHFSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 1-{3-[6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
• OpenEye OEToolkits 2.0.6: 1-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone

PDBエントリ

全1件を表示しています

PDB-5w0f:
CREBBP Bromodomain in complex with Cpd3 ((S)-1-(3-(6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydrofuran-3-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one)