ChemComp-YP1: 2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: YP1
• 名称: 名称: 2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile; 日化辞名称: 2-[(R)-2-ヒドロキシ-3-[1,1-ジメチル-2-(2-ナフチル)エチルアミノ]プロポキシ]-6-クロロベンゾ(以下略)
• ウィキペディア: ウィキペディア - NPS-2143: NPS-2143 is a calcilytic drug which acts as an antagonist at the Calcium-sensing receptor (CaSR), and consequently stimulates release of parathyroid hormone. Calcilytic drugs have been researched as potential treatments for osteoporosis, and as the first such compound developed, NPS-2143 is still widely used in research into the CaSR receptor as well as design of newer calcilytic agents...
• コメント: アンタゴニスト, ホルモン*YM

Chemical information

組成

組成式: C₂₄H₂₅ClN₂O₂ / 原子数: 54 / 化学式量: 408.921 / 形式電荷: 0

• その他: タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: YP1 / 理論座標の詳細: Corina

履歴

作成	2021年3月18日
公開	2021年6月16日

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

詳細

SMILES

• ACDLabs 12.01: N#Cc1c(cccc1Cl)OCC(O)CNC(C)(C)Cc1cc2ccccc2cc1
• CACTVS 3.385: CC(C)(Cc1ccc2ccccc2c1)NC[CH](O)COc3cccc(Cl)c3C#N
• OpenEye OEToolkits 2.0.7: CC(C)(Cc1ccc2ccccc2c1)NCC(COc3cccc(c3C#N)Cl)O

SMILES CANONICAL

• CACTVS 3.385: CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc3cccc(Cl)c3C#N
• OpenEye OEToolkits 2.0.7: CC(C)(Cc1ccc2ccccc2c1)NC[C@H](COc3cccc(c3C#N)Cl)O

InChI

• InChI 1.03: InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1

InChIKey

• InChI 1.03: PZUJQWHTIRWCID-HXUWFJFHSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile
• OpenEye OEToolkits 2.0.7: 2-chloranyl-6-[(2~{R})-3-[(2-methyl-1-naphthalen-2-yl-propan-2-yl)amino]-2-oxidanyl-propoxy]benzenecarbonitrile

PDBエントリ

全4件を表示しています

PDB-7dd5:
Structure of Calcium-Sensing Receptor in complex with NPS-2143

PDB-7m3e:
Asymmetric Activation of the Calcium Sensing Receptor Homodimer

PDB-7m3j:
Asymmetric Activation of the Calcium Sensing Receptor Homodimer

PDB-7sin:
Structure of negative allosteric modulator-bound inactive human calcium-sensing receptor