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概要配置情報関連するPDBエントリー

ZWS

概要
表記:[(5P)-5-{3-[(2R)-butan-2-yl]-7-[(2-methoxyethoxy)carbonyl]-2-oxo-5,6,7,8-tetrahydro-1,7-naphthyridin-1(2H)-yl}-2-oxopyridin-1(2H)-yl]acetic acid
組成式:C23 H29 N3 O7
電荷:0
化学式量:459.492 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01[(5P)-5-{3-[(2R)-butan-2-yl]-7-[(2-methoxyethoxy)carbonyl]-2-oxo-5,6,7,8-tetrahydro-1,7-naphthyridin-1(2H)-yl}-2-oxopyridin-1(2H)-yl]acetic acid
OpenEye OEToolkits2.0.72-[5-[3-[(2~{R})-butan-2-yl]-7-(2-methoxyethoxycarbonyl)-2-oxidanylidene-6,8-dihydro-5~{H}-1,7-naphthyridin-1-yl]-2-oxidanylidene-pyridin-1-yl]ethanoic acid

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01O=C(O)CN1C=C(C=CC1=O)N1C(=O)C(=CC=2CCN(CC1=2)C(=O)OCCOC)C(C)CC
InChIInChI1.06InChI=1S/C23H29N3O7/c1-4-15(2)18-11-16-7-8-24(23(31)33-10-9-32-3)13-19(16)26(22(18)30)17-5-6-20(27)25(12-17)14-21(28)29/h5-6,11-12,15H,4,7-10,13-14H2,1-3H3,(H,28,29)/t15-/m1/s1
InChIKeyInChI1.06XFTKAVIYFGOXSI-OAHLLOKOSA-N
SMILES_CANONICALCACTVS3.385CC[C@@H](C)C1=CC2=C(CN(CC2)C(=O)OCCOC)N(C1=O)C3=CN(CC(O)=O)C(=O)C=C3
SMILESCACTVS3.385CC[CH](C)C1=CC2=C(CN(CC2)C(=O)OCCOC)N(C1=O)C3=CN(CC(O)=O)C(=O)C=C3
SMILES_CANONICALOpenEye OEToolkits2.0.7CC[C@@H](C)C1=CC2=C(CN(CC2)C(=O)OCCOC)N(C1=O)C3=CN(C(=O)C=C3)CC(=O)O
SMILESOpenEye OEToolkits2.0.7CCC(C)C1=CC2=C(CN(CC2)C(=O)OCCOC)N(C1=O)C3=CN(C(=O)C=C3)CC(=O)O

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件を2024-10-09に公開中

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