ChemComp-83G: 1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 83G
• 名称: 名称: 1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione; 日化辞名称: BMS-378806

Chemical information

組成

組成式: C₂₂H₂₂N₄O₄ / 原子数: 52 / 化学式量: 406.434 / 形式電荷: 0

その他

5u7m

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: 83G / 理論座標の詳細: Corina / モデル座標のPDB-ID: 5U7M

履歴

作成	2016年12月21日
公開	2017年8月30日

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

詳細

SMILES

• ACDLabs 12.01: C(N1CCN(CC1C)C(=O)c2ccccc2)(C(c3cnc4c3c(ccn4)OC)=O)=O
• CACTVS 3.385: COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[CH]3C)C(=O)c4ccccc4)c12
• OpenEye OEToolkits 2.0.6: CC1CN(CCN1C(=O)C(=O)c2c[nH]c3c2c(ccn3)OC)C(=O)c4ccccc4

SMILES CANONICAL

• CACTVS 3.385: COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[C@H]3C)C(=O)c4ccccc4)c12
• OpenEye OEToolkits 2.0.6: C[C@@H]1CN(CCN1C(=O)C(=O)c2c[nH]c3c2c(ccn3)OC)C(=O)c4ccccc4

InChI

• InChI 1.03: InChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)16-12-24-20-18(16)17(30-2)8-9-23-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24)/t14-/m1/s1

InChIKey

• InChI 1.03: OKGPFTLYBPQBIX-CQSZACIVSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
• OpenEye OEToolkits 2.0.6: 1-(4-methoxy-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2~{R})-2-methyl-4-(phenylcarbonyl)piperazin-1-yl]ethane-1,2-dione

PDBエントリ

全6件を表示しています

PDB-5u7m:
Crystal Structure of HIV-1 BG505 SOSIP.664 Prefusion Env Trimer Bound to Small Molecule HIV-1 Entry Inhibitor BMS-378806 in Complex with Human Antibodies PGT122 and 35O22 at 3.8 Angstrom

PDB-6mtj:
Crystal Structure of HIV-1 BG505 SOSIP.664 Prefusion Env Trimer Bound to Small Molecule HIV-1 Entry Inhibitor BMS-378806 in Complex with Human Antibodies 3H109L and 35O22 at 2.9 Angstrom

PDB-7n6u:
Structure of uncleaved HIV-1 JR-FL Env glycoprotein trimer in state U1 bound to small Molecule HIV-1 Entry Inhibitor BMS-378806

PDB-7n6w:
Structure of uncleaved HIV-1 JR-FL Env glycoprotein trimer in state U2 bound to small Molecule HIV-1 Entry Inhibitor BMS-378806

PDB-8fad:
Asymmetric structure of cleaved HIV-1 AD8 envelope glycoprotein trimer in styrene-maleic acid lipid nanoparticles

PDB-8fae:
Asymmetric structure of cleaved HIV-1 AE2 envelope glycoprotein trimer in styrene-maleic acid lipid nanoparticles (AE2.1)