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概要配置情報関連するPDBエントリー

QED

概要
表記:N,N'-{[(2-{[(2,3-dihydroxyphenyl)carbonyl]amino}ethyl)imino]diethane-2,1-diyl}bis(1-hydroxy-6-oxo-1,6-dihydropyridine-2 -carboxamide)
別名:tren mono-2,3-catecholamido bis-N-hydroxypyridin-2-one-6-amide
組成式:C25 H28 N6 O9
電荷:0
化学式量:556.525 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs11.02N,N'-{[(2-{[(2,3-dihydroxyphenyl)carbonyl]amino}ethyl)imino]diethane-2,1-diyl}bis(1-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxamide)
OpenEye OEToolkits1.6.1N-[2-[2-[(2,3-dihydroxyphenyl)carbonylamino]ethyl-[2-[(1-hydroxy-6-oxo-pyridin-2-yl)carbonylamino]ethyl]amino]ethyl]-1-hydroxy-6-oxo-pyridine-2-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs11.02O=C3C=CC=C(C(=O)NCCN(CCNC(=O)c1cccc(O)c1O)CCNC(=O)C2=CC=CC(=O)N2O)N3O
SMILES_CANONICALCACTVS3.352ON1C(=O)C=CC=C1C(=O)NCCN(CCNC(=O)C2=CC=CC(=O)N2O)CCNC(=O)c3cccc(O)c3O
SMILESCACTVS3.352ON1C(=O)C=CC=C1C(=O)NCCN(CCNC(=O)C2=CC=CC(=O)N2O)CCNC(=O)c3cccc(O)c3O
SMILES_CANONICALOpenEye OEToolkits1.7.0c1cc(c(c(c1)O)O)C(=O)NCCN(CCNC(=O)C2=CC=CC(=O)N2O)CCNC(=O)C3=CC=CC(=O)N3O
SMILESOpenEye OEToolkits1.7.0c1cc(c(c(c1)O)O)C(=O)NCCN(CCNC(=O)C2=CC=CC(=O)N2O)CCNC(=O)C3=CC=CC(=O)N3O
InChIInChI1.03InChI=1S/C25H28N6O9/c32-19-7-1-4-16(22(19)35)23(36)26-10-13-29(14-11-27-24(37)17-5-2-8-20(33)30(17)39)15-12-28-25(38)18-6-3-9-21(34)31(18)40/h1-9,32,35,39-40H,10-15H2,(H,26,36)(H,27,37)(H,28,38)
InChIKeyInChI1.03UPWYYPIMZVCQNS-UHFFFAOYSA-N

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件を2024-07-17に公開中

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