ChemComp-35R: 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 35R
• 名称: 名称: 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea

Chemical information

組成

組成式: C₁₉H₂₃N₇O₂ / 原子数: 51 / 化学式量: 381.432 / 形式電荷: 0

その他

4qmm

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: 35R / 理論座標の詳細: Corina / モデル座標のPDB-ID: 4QMM

履歴

作成	2014年6月20日
公開	2015年7月1日

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

詳細

SMILES

• ACDLabs 12.01: O=C(NC1CC1)Nc2cnnc2c3nc4cc(ccc4n3)CN5CCOCC5
• CACTVS 3.385: O=C(NC1CC1)Nc2c[nH]nc2c3[nH]c4ccc(CN5CCOCC5)cc4n3
• OpenEye OEToolkits 1.7.6: c1cc2c(cc1CN3CCOCC3)nc([nH]2)c4c(c[nH]n4)NC(=O)NC5CC5

SMILES CANONICAL

• CACTVS 3.385: O=C(NC1CC1)Nc2c[nH]nc2c3[nH]c4ccc(CN5CCOCC5)cc4n3
• OpenEye OEToolkits 1.7.6: c1cc2c(cc1CN3CCOCC3)nc([nH]2)c4c(c[nH]n4)NC(=O)NC5CC5

InChI

• InChI 1.03: InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)

InChIKey

• InChI 1.03: LOLPPWBBNUVNQZ-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea
• OpenEye OEToolkits 1.7.6: 1-cyclopropyl-3-[3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea

PDBエントリ

全6件を表示しています

PDB-4qmm:
MST3 IN COMPLEX WITH AT-9283, 4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM

PDB-5n23:
Protein kinase A mutants as surrogate model for Aurora B with AT9283 inhibitor

PDB-5ut0:
JAK2 JH2 in complex with AT9283

PDB-5wim:
JAK2 Pseudokinase in complex with AT9283

PDB-6cpg:
Structure of dephosphorylated Aurora A (122-403) in complex with inhibiting monobody and AT9283 in an inactive conformation

PDB-6d2i:
JAK2 Pseudokinase V617F in complex with AT9283