ChemComp-UUX: (2R,3S,4S)-6-benzyl-2-tert-butyl-5-methyl-4-phenyl-3-(1H-tetrazol...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: UUX
• 名称: 名称: (2R,3S,4S)-6-benzyl-2-tert-butyl-5-methyl-4-phenyl-3-(1H-tetrazol-5-yl)-1,2,3,4-tetrahydropyridine

Chemical information

組成

組成式: C₂₄H₂₉N₅ / 原子数: 58 / 化学式量: 387.521 / 形式電荷: 0

その他

7fy4

タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: UUX / 理論座標の詳細: Corina / モデル座標のPDB-ID: 7FY4

履歴

作成	2023年5月9日
公開	2023年6月14日

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

詳細

SMILES

• ACDLabs 12.01: CC(C)(C)C1NC(Cc2ccccc2)=C(C)C(C1c1nnn[NH]1)c1ccccc1
• CACTVS 3.385: CC1=C(Cc2ccccc2)N[CH]([CH]([CH]1c3ccccc3)c4[nH]nnn4)C(C)(C)C
• OpenEye OEToolkits 2.0.7: CC1=C(NC(C(C1c2ccccc2)c3[nH]nnn3)C(C)(C)C)Cc4ccccc4

SMILES CANONICAL

• CACTVS 3.385: CC1=C(Cc2ccccc2)N[C@H]([C@H]([C@H]1c3ccccc3)c4[nH]nnn4)C(C)(C)C
• OpenEye OEToolkits 2.0.7: CC1=C(NC(C(C1c2ccccc2)c3[nH]nnn3)C(C)(C)C)Cc4ccccc4

InChI

• InChI 1.06: InChI=1S/C24H29N5/c1-16-19(15-17-11-7-5-8-12-17)25-22(24(2,3)4)21(23-26-28-29-27-23)20(16)18-13-9-6-10-14-18/h5-14,20-22,25H,15H2,1-4H3,(H,26,27,28,29)/t20-,21+,22-/m1/s1

InChIKey

• InChI 1.06: DVXCHZGZZPDKCD-BHIFYINESA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (2R,3S,4S)-6-benzyl-2-tert-butyl-5-methyl-4-phenyl-3-(1H-tetrazol-5-yl)-1,2,3,4-tetrahydropyridine
• OpenEye OEToolkits 2.0.7: 2-~{tert}-butyl-5-methyl-4-phenyl-6-(phenylmethyl)-3-(1~{H}-1,2,3,4-tetrazol-5-yl)-1,2,3,4-tetrahydropyridine

PDBエントリ

全2件を表示しています

PDB-7fy4:
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 2-benzyl-6-tert-butyl-3-methyl-4-phenyl-5-(1H-tetrazol-5-yl)pyridine, i.e. SMILES N1C(=NN=N1)c1c(nc(c(c1c1ccccc1)C)Cc1ccccc1)C(C)(C)C with IC50=0.0608835 microM

PDB-7fyu:
Crystal Structure of human FABP4 in complex with 2-benzyl-6-tert-butyl-3-methyl-4-phenyl-5-(1H-tetrazol-5-yl)pyridine, i.e. SMILES N1C(=NN=N1)c1c(nc(c(c1c1ccccc1)C)Cc1ccccc1)C(C)(C)C with IC50=0.176219 microM