ChemComp-PP1: 1-TER-BUTYL-3-P-TOLYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: PP1
• 名称: 名称: 1-ter-butyl-3-P-tolyl-1H-pyrazolo[3,4-D]pyrimidin-4-ylamine; 日化辞名称: PP1

Chemical information

組成

組成式: C₁₆H₁₉N₅ / 原子数: 40 / 化学式量: 281.356 / 形式電荷: 0

その他

1qcf

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: PP1 / モデル座標のPDB-ID: 1QCF

履歴

作成	1999年7月8日
aromatic_flag"を修正	2011年6月4日
記述子を修正	2011年6月4日

• 外部リンク: UniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / 日化辞 / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 10.04: n1c(c2c(nc1)n(nc2c3ccc(cc3)C)C(C)(C)C)N
• CACTVS 3.341: Cc1ccc(cc1)c2nn(c3ncnc(N)c23)C(C)(C)C
• OpenEye OEToolkits 1.5.0: Cc1ccc(cc1)c2c3c(ncnc3n(n2)C(C)(C)C)N

SMILES CANONICAL

• CACTVS 3.341: Cc1ccc(cc1)c2nn(c3ncnc(N)c23)C(C)(C)C
• OpenEye OEToolkits 1.5.0: Cc1ccc(cc1)c2c3c(ncnc3n(n2)C(C)(C)C)N

InChI

• InChI 1.03: InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)

InChIKey

• InChI 1.03: ZVPDNRVYHLRXLX-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: 1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• OpenEye OEToolkits 1.5.0: 1-tert-butyl-3-(4-methylphenyl)pyrazolo[4,5-e]pyrimidin-4-amine

PDBエントリ

全5件を表示しています

PDB-1qcf:
CRYSTAL STRUCTURE OF HCK IN COMPLEX WITH A SRC FAMILY-SELECTIVE TYROSINE KINASE INHIBITOR

PDB-2ivv:
Crystal structure of phosphorylated RET tyrosine kinase domain complexed with the inhibitor PP1

PDB-4fev:
Crystal structure of the aminoglycoside phosphotransferase APH(3')-Ia, with substrate kanamycin and small molecule inhibitor pyrazolopyrimidine PP1

PDB-5fm2:
Crystal structure of hyper-phosphorylated RET kinase domain with (proximal) juxtamembrane segment

PDB-5fm3:
Crystal structure of hyper-phosphorylated RET kinase domain with (proximal) juxtamembrane segment