ChemComp-1DX: 4-({(4-carboxybutyl)[2-(5-fluoro-2-{[4'-(trifluoromethyl)biphenyl...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 1DX
• 名称: 名称: 4-({(4-carboxybutyl)[2-(5-fluoro-2-{[4'-(trifluoromethyl)biphenyl-4-yl]methoxy}phenyl)ethyl]amino}methyl)benzoic acid; 日化辞名称: BAY-60-2770

Chemical information

組成

組成式: C₃₅H₃₃F₄NO₅ / 原子数: 78 / 化学式量: 623.634 / 形式電荷: 0

その他

4iae

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: 1DX / 理論座標の詳細: Corina / モデル座標のPDB-ID: 4IAE

履歴

作成	2012年12月14日
公開	2013年11月20日

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

詳細

SMILES

• ACDLabs 12.01: O=C(O)c1ccc(cc1)CN(CCCCC(=O)O)CCc4cc(F)ccc4OCc3ccc(c2ccc(cc2)C(F)(F)F)cc3
• CACTVS 3.370: OC(=O)CCCCN(CCc1cc(F)ccc1OCc2ccc(cc2)c3ccc(cc3)C(F)(F)F)Cc4ccc(cc4)C(O)=O
• OpenEye OEToolkits 1.7.6: c1cc(ccc1CN(CCCCC(=O)O)CCc2cc(ccc2OCc3ccc(cc3)c4ccc(cc4)C(F)(F)F)F)C(=O)O

SMILES CANONICAL

• CACTVS 3.370: OC(=O)CCCCN(CCc1cc(F)ccc1OCc2ccc(cc2)c3ccc(cc3)C(F)(F)F)Cc4ccc(cc4)C(O)=O
• OpenEye OEToolkits 1.7.6: c1cc(ccc1C[N@@](CCCCC(=O)O)CCc2cc(ccc2OCc3ccc(cc3)c4ccc(cc4)C(F)(F)F)F)C(=O)O

InChI

• InChI 1.03: InChI=1S/C35H33F4NO5/c36-31-16-17-32(45-23-25-6-8-26(9-7-25)27-12-14-30(15-13-27)35(37,38)39)29(21-31)18-20-40(19-2-1-3-33(41)42)22-24-4-10-28(11-5-24)34(43)44/h4-17,21H,1-3,18-20,22-23H2,(H,41,42)(H,43,44)

InChIKey

• InChI 1.03: CRQMDXFUKDWARU-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 4-({(4-carboxybutyl)[2-(5-fluoro-2-{[4'-(trifluoromethyl)biphenyl-4-yl]methoxy}phenyl)ethyl]amino}methyl)benzoic acid
• OpenEye OEToolkits 1.7.6: 4-[[2-[5-fluoranyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl-(5-oxidanyl-5-oxidanylidene-pentyl)amino]methyl]benzoic acid

PDBエントリ

全2件を表示しています

PDB-4iae:
Crystal structure of BAY 60-2770 bound to nostoc H-NOX domain

PDB-4iah:
Crystal Structure of BAY 60-2770 bound C139A H-NOX domain with S-nitrosylated conserved C122