ChemComp-OR8: 2-CHLORO-N-[[4-(3,5-DIMETHYLISOXAZOL-4-YL)PHENYL]METHYL]-1,4-DIME...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: OR8
• 名称: 名称: 2-chloro-N-[[4-(3,5-dimethylisoxazol-4-yl)phenyl]methyl]-1,4-dimethyl-1H-pyrazole-4-sulfonamide

Chemical information

組成

組成式: C₁₇H₁₉ClN₄O₃S / 原子数: 45 / 化学式量: 394.876 / 形式電荷: 0

その他

3zr7

タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: OR8 / 理論座標の詳細: Corina / モデル座標のPDB-ID: 3ZR7

履歴

作成	2011年6月15日
記述子を修正	2014年9月5日

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

詳細

SMILES

• ACDLabs 12.01: Clc1n(nc(c1S(=O)(=O)NCc3ccc(c2c(onc2C)C)cc3)C)C
• CACTVS 3.385: Cn1nc(C)c(c1Cl)[S](=O)(=O)NCc2ccc(cc2)c3c(C)onc3C
• OpenEye OEToolkits 1.9.2: Cc1c(c(on1)C)c2ccc(cc2)CNS(=O)(=O)c3c(nn(c3Cl)C)C

SMILES CANONICAL

• CACTVS 3.385: Cn1nc(C)c(c1Cl)[S](=O)(=O)NCc2ccc(cc2)c3c(C)onc3C
• OpenEye OEToolkits 1.9.2: Cc1c(c(on1)C)c2ccc(cc2)CNS(=O)(=O)c3c(nn(c3Cl)C)C

InChI

• InChI 1.03: InChI=1S/C17H19ClN4O3S/c1-10-15(12(3)25-21-10)14-7-5-13(6-8-14)9-19-26(23,24)16-11(2)20-22(4)17(16)18/h5-8,19H,9H2,1-4H3

InChIKey

• InChI 1.03: XNTNHEPWXKNVBH-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 5-chloro-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)benzyl]-1,3-dimethyl-1H-pyrazole-4-sulfonamide
• OpenEye OEToolkits 1.9.2: 5-chloranyl-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1,3-dimethyl-pyrazole-4-sulfonamide

PDBエントリ

全3件を表示しています

PDB-3zr7:
Structural basis for agonism and antagonism for a set of chemically related progesterone receptor modulators

PDB-3zrb:
Structural basis for agonism and antagonism for a set of chemically related progesterone receptor modulators

PDB-4apu:
PR X-Ray structures in agonist conformations reveal two different mechanisms for partial agonism in 11beta-substituted steroids