ChemComp-4OL: N,N'-butane-1,4-diylbis[1-hydroxy-N-(3-{[(1-hydroxy-6-oxo-1,6-dih...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 4OL
• 名称: 名称: N,N'-butane-1,4-diylbis[1-hydroxy-N-(3-{[(1-hydroxy-6-oxo-1,6-dihydropyridin-2-yl)carbonyl]amino}propyl)-6-oxo-1,6-dihydropyridine-2-carboxamide]

Chemical information

組成

組成式: C₃₄H₃₈N₈O₁₂ / 原子数: 92 / 化学式量: 750.712 / 形式電荷: 0

その他

4zhh

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

履歴

作成	2015年4月28日
公開	2015年8月5日

• 外部リンク: UniChem / ChemSpider / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: C(=O)(C=1N(C(C=CC=1)=O)O)NCCCN(C(C2=CC=CC(=O)N2O)=O)CCCCN(C(=O)C=3N(C(C=CC=3)=O)O)CCCNC(=O)C4=CC=CC(N4O)=O
• CACTVS 3.385: ON1C(=O)C=CC=C1C(=O)NCCCN(CCCCN(CCCNC(=O)C2=CC=CC(=O)N2O)C(=O)C3=CC=CC(=O)N3O)C(=O)C4=CC=CC(=O)N4O
• OpenEye OEToolkits 1.9.2: C1=CC(=O)N(C(=C1)C(=O)NCCCN(CCCCN(CCCNC(=O)C2=CC=CC(=O)N2O)C(=O)C3=CC=CC(=O)N3O)C(=O)C4=CC=CC(=O)N4O)O

SMILES CANONICAL

• CACTVS 3.385: ON1C(=O)C=CC=C1C(=O)NCCCN(CCCCN(CCCNC(=O)C2=CC=CC(=O)N2O)C(=O)C3=CC=CC(=O)N3O)C(=O)C4=CC=CC(=O)N4O
• OpenEye OEToolkits 1.9.2: C1=CC(=O)N(C(=C1)C(=O)NCCCN(CCCCN(CCCNC(=O)C2=CC=CC(=O)N2O)C(=O)C3=CC=CC(=O)N3O)C(=O)C4=CC=CC(=O)N4O)O

InChI

• InChI 1.03: InChI=1S/C34H38N8O12/c43-27-13-3-9-23(39(27)51)31(47)35-17-7-21-37(33(49)25-11-5-15-29(45)41(25)53)19-1-2-20-38(34(50)26-12-6-16-30(46)42(26)54)22-8-18-36-32(48)24-10-4-14-28(44)40(24)52/h3-6,9-16,51-54H,1-2,7-8,17-22H2,(H,35,47)(H,36,48)

InChIKey

• InChI 1.03: KUWKQASGHNTJAT-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N,N'-butane-1,4-diylbis[1-hydroxy-N-(3-{[(1-hydroxy-6-oxo-1,6-dihydropyridin-2-yl)carbonyl]amino}propyl)-6-oxo-1,6-dihydropyridine-2-carboxamide]
• OpenEye OEToolkits 1.9.2: 1-oxidanyl-6-oxidanylidene-N-[3-[(1-oxidanyl-6-oxidanylidene-pyridin-2-yl)carbonyl-[4-[(1-oxidanyl-6-oxidanylidene-pyridin-2-yl)carbonyl-[3-[(1-oxidanyl-6-oxidanylidene-pyridin-2-yl)carbonylamino]propyl]amino]butyl]amino]propyl]pyridine-2-carboxamide

PDBエントリ

全6件を表示しています

PDB-4zhf:
Siderocalin-mediated recognition and cellular uptake of actinides

PDB-4zhg:
Siderocalin-mediated recognition and cellular uptake of actinides

PDB-4zhh:
Siderocalin-mediated recognition and cellular uptake of actinides

PDB-5kic:
Long-sought stabilization of berkelium(IV) in solution: An anomaly within the heavy actinide series

PDB-8uyn:
Fundamental Characterization of Chelated and Crystallized Actinium in a Macromolecular Host

PDB-8uz9:
Fundamental Characterization of Chelated and Crystallized Actinium in a Macromolecular Host