ChemComp-68P: (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 68P
• 名称: 名称: (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
• コメント: 薬剤, 抗うつ薬, 阻害剤*YM

Chemical information

組成

組成式: C₂₀H₂₁FN₂O / 原子数: 45 / 化学式量: 324.392 / 形式電荷: 0

その他

5i73

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: 68P / 理論座標の詳細: Corina / モデル座標のPDB-ID: 5I73

履歴

作成	2016年2月17日
公開	2016年4月13日

• 外部リンク: UniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / DrugBank / HMDB / PubChem / SureChEMBL / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: c1(ccc(cc1)F)C3(OCc2c3ccc(C#N)c2)CCCN(C)C
• CACTVS 3.385: CN(C)CCC[C]1(OCc2cc(ccc12)C#N)c3ccc(F)cc3
• OpenEye OEToolkits 2.0.4: CN(C)CCCC1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F

SMILES CANONICAL

• CACTVS 3.385: CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c3ccc(F)cc3
• OpenEye OEToolkits 2.0.4: CN(C)CCC[C@@]1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F

InChI

• InChI 1.03: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1

InChIKey

• InChI 1.03: WSEQXVZVJXJVFP-FQEVSTJZSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
• OpenEye OEToolkits 2.0.4: (1~{S})-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3~{H}-2-benzofuran-5-carbonitrile

PDBエントリ

全4件を表示しています

PDB-5i71:
X-ray structure of the ts3 human serotonin transporter complexed with s-citalopram at the central site

PDB-5i73:
X-ray structure of the ts3 human serotonin transporter complexed with s-citalopram at the central and allosteric sites

PDB-5i75:
X-ray structure of the ts3 human serotonin transporter complexed with s-citalopram at the central site and Br-citalopram at the allosteric site

PDB-8i3v:
Cryo-EM structure of human norepinephrine transporter NET in the presence of the antidepressant escitalopram in an inward-open state at resolution of 2.85 angstrom.