ChemComp-A8R: (2S)-2-{5-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-d...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: A8R
• 名称: 名称: (2S)-2-{5-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid

Chemical information

組成

組成式: C₃₃H₃₇ClN₂O₄ / 原子数: 77 / 化学式量: 561.111 / 形式電荷: 0

• その他: タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: A8R / 理論座標の詳細: Corina

履歴

作成	2021年11月8日
公開	2022年12月28日

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

詳細

SMILES

• ACDLabs 12.01: CC(C)(C)c1ccc(cc1)C(C)NC(=O)c1cc2c(cc1)n(Cc1ccc(Cl)c(OC(C)C(=O)O)c1)c(C)c2C
• CACTVS 3.385: C[CH](NC(=O)c1ccc2n(Cc3ccc(Cl)c(O[CH](C)C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C(C)(C)C
• OpenEye OEToolkits 2.0.7: Cc1c(n(c2c1cc(cc2)C(=O)NC(C)c3ccc(cc3)C(C)(C)C)Cc4ccc(c(c4)OC(C)C(=O)O)Cl)C

SMILES CANONICAL

• CACTVS 3.385: C[C@H](NC(=O)c1ccc2n(Cc3ccc(Cl)c(O[C@@H](C)C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C(C)(C)C
• OpenEye OEToolkits 2.0.7: Cc1c(n(c2c1cc(cc2)C(=O)N[C@@H](C)c3ccc(cc3)C(C)(C)C)Cc4ccc(c(c4)O[C@@H](C)C(=O)O)Cl)C

InChI

• InChI 1.03: InChI=1S/C33H37ClN2O4/c1-19-21(3)36(18-23-8-14-28(34)30(16-23)40-22(4)32(38)39)29-15-11-25(17-27(19)29)31(37)35-20(2)24-9-12-26(13-10-24)33(5,6)7/h8-17,20,22H,18H2,1-7H3,(H,35,37)(H,38,39)/t20-,22-/m0/s1

InChIKey

• InChI 1.03: NPMSSJHJPGMEJW-UNMCSNQZSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (2S)-2-{5-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid
• OpenEye OEToolkits 2.0.7: (2~{S})-2-[5-[[5-[[(1~{S})-1-(4-~{tert}-butylphenyl)ethyl]carbamoyl]-2,3-dimethyl-indol-1-yl]methyl]-2-chloranyl-phenoxy]propanoic acid

PDBエントリ

全3件を表示しています

PDB-7sqa:
PPAR gamma LBD bound to SR10221 and SMRT corepressor motif

PDB-7sqb:
PPAR gamma LBD bound to Inverse Agonist SR10221

PDB-8b8x:
Crystal structure of PPARG and NCOR2 with SR10221, an inverse agonist