ChemComp-A0L: 2-butyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-3-...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: A0L
• 名称: 名称: 2-butyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-3-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}pyrimidin-4(3H)-one

Chemical information

組成

組成式: C₃₁H₃₄N₆O₄ / 原子数: 75 / 化学式量: 554.639 / 形式電荷: 0

その他

6icj

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: A0L / 理論座標の詳細: Corina / モデル座標のPDB-ID: 6ICJ

履歴

作成	2018年9月11日
公開	2019年9月11日

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

詳細

SMILES

• ACDLabs 12.01: c5(CC4=C(N=C(CCCC)N(Cc3ccc(c1c(cccc1)C=2NC(=O)ON=2)cc3)C4=O)C)nc(C(C)(C)C)no5
• CACTVS 3.385: CCCCC1=NC(=C(Cc2onc(n2)C(C)(C)C)C(=O)N1Cc3ccc(cc3)c4ccccc4C5=NOC(=O)N5)C
• OpenEye OEToolkits 2.0.6: CCCCC1=NC(=C(C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O)N4)Cc5nc(no5)C(C)(C)C)C

SMILES CANONICAL

• CACTVS 3.385: CCCCC1=NC(=C(Cc2onc(n2)C(C)(C)C)C(=O)N1Cc3ccc(cc3)c4ccccc4C5=NOC(=O)N5)C
• OpenEye OEToolkits 2.0.6: CCCCC1=NC(=C(C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O)N4)Cc5nc(no5)C(C)(C)C)C

InChI

• InChI 1.03: InChI=1S/C31H34N6O4/c1-6-7-12-25-32-19(2)24(17-26-33-29(36-40-26)31(3,4)5)28(38)37(25)18-20-13-15-21(16-14-20)22-10-8-9-11-23(22)27-34-30(39)41-35-27/h8-11,13-16H,6-7,12,17-18H2,1-5H3,(H,34,35,39)

InChIKey

• InChI 1.03: NFWXOLWPQYHMBW-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 2-butyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-3-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}pyrimidin-4(3H)-one
• OpenEye OEToolkits 2.0.6: 3-[2-[4-[[2-butyl-5-[(3-~{tert}-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-6-oxidanylidene-pyrimidin-1-yl]methyl]phenyl]phenyl]-4~{H}-1,2,4-oxadiazol-5-one

PDBエントリ

全1件を表示しています

PDB-6icj:
Crystal structure of PPARgamma with compound BR102375K