ChemComp-L76: 1-(4-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: L76
• 名称: 名称: 1-(4-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-1H-1,2,3-triazol-5-yl)-N,N-dimethylmethanamine; 日化辞名称: N,N-ジメチル-5-[[(2R,3S)-2-[[(1R)-1-[3,5-ビス(トリフルオロメチル)フェニル]エチル](以下略)

Chemical information

組成

組成式: C₂₆H₂₈F₇N₅O₂ / 原子数: 68 / 化学式量: 575.522 / 形式電荷: 0

その他

6e59

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: L76 / 理論座標の詳細: Corina / モデル座標のPDB-ID: 6E59

履歴

作成	2018年7月20日
公開	2018年12月12日

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

詳細

SMILES

• ACDLabs 12.01: Fc1ccc(cc1)C2N(CCOC2OC(C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)Cc4c(CN(C)C)nnn4
• CACTVS 3.385: C[CH](O[CH]1OCCN(Cc2nn[nH]c2CN(C)C)[CH]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F
• OpenEye OEToolkits 2.0.6: CC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)Cc3c([nH]nn3)CN(C)C)c4ccc(cc4)F

SMILES CANONICAL

• CACTVS 3.385: C[C@@H](O[C@H]1OCCN(Cc2nn[nH]c2CN(C)C)[C@H]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F
• OpenEye OEToolkits 2.0.6: C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)Cc3c([nH]nn3)CN(C)C)c4ccc(cc4)F

InChI

• InChI 1.03: InChI=1S/C26H28F7N5O2/c1-15(17-10-18(25(28,29)30)12-19(11-17)26(31,32)33)40-24-23(16-4-6-20(27)7-5-16)38(8-9-39-24)14-22-21(13-37(2)3)34-36-35-22/h4-7,10-12,15,23-24H,8-9,13-14H2,1-3H3,(H,34,35,36)/t15-,23+,24-/m1/s1

InChIKey

• InChI 1.03: USRYEHHMJIRICK-ZNZBMKLDSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 1-(4-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-1H-1,2,3-triazol-5-yl)-N,N-dimethylmethanamine
• OpenEye OEToolkits 2.0.6: 1-[4-[[(2~{R},3~{S})-2-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1~{H}-1,2,3-triazol-5-yl]-~{N},~{N}-dimethyl-methanamine

PDBエントリ

全1件を表示しています

PDB-6e59:
Crystal structure of the human NK1 tachykinin receptor