ChemComp-JRR: 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidi...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: JRR
• 名称: 名称: 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine; 日化辞名称: 6-[[4β-[2-[(3-フルオロフェネチル)アミノ]エトキシ]ピロリジン-3β-イル]メチル]-4-メチルピリジン(以下略)

Chemical information

組成

組成式: C₂₁H₂₉FN₄O / 原子数: 56 / 化学式量: 372.48 / 形式電荷: 0

その他

3nle

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

履歴

作成	2010年6月24日
aromatic_flag"を修正	2011年6月4日
記述子を修正	2011年6月4日

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

詳細

SMILES

• ACDLabs 12.01: Fc1cccc(c1)CCNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
• CACTVS 3.370: Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCCc3cccc(F)c3)c1
• OpenEye OEToolkits 1.7.0: Cc1cc(nc(c1)N)CC2CNCC2OCCNCCc3cccc(c3)F

SMILES CANONICAL

• CACTVS 3.370: Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCCc3cccc(F)c3)c1
• OpenEye OEToolkits 1.7.0: Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCNCCc3cccc(c3)F

InChI

• InChI 1.03: InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-25-14-20(17)27-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20+/m1/s1

InChIKey

• InChI 1.03: NESZTSPBRDBHCW-XLIONFOSSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
• OpenEye OEToolkits 1.7.0: 6-[[(3R,4R)-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methyl-pyridin-2-amine

PDBエントリ

全5件を表示しています

PDB-3nle:
Structure of endothelial nitric oxide synthase heme domain complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine

PDB-3nli:
Structure of endothelial nitric oxide synthase N368D mutant heme domain complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine

PDB-3nlj:
Structure of neuronal nitric oxide synthase D597N/M336V/Y706A triple mutant heme domain complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-fluorophenethylamino)ethoxy] pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine

PDB-3nlm:
Structure of neuronal nitric oxide synthase heme domain in complex with 6-{{(3'R,4'R)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine

PDB-3nlq:
Structure of neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex with 6-{{(3'R,4'R)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine