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概要配置情報関連するPDBエントリー

Y1E

概要
表記:N-([1,1'-biphenyl]-4-yl)-N-[(1S)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide
組成式:C30 H27 N3 O2
電荷:0
化学式量:461.554 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01N-([1,1'-biphenyl]-4-yl)-N-[(1S)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide
OpenEye OEToolkits2.0.7~{N}-[(1~{S})-2-oxidanylidene-2-[[(1~{S})-1-phenylethyl]amino]-1-pyridin-3-yl-ethyl]-~{N}-(4-phenylphenyl)prop-2-enamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01CC(NC(=O)C(N(C(=O)C=C)c1ccc(cc1)c1ccccc1)c1cccnc1)c1ccccc1
InChIInChI1.06InChI=1S/C30H27N3O2/c1-3-28(34)33(27-18-16-25(17-19-27)24-13-8-5-9-14-24)29(26-15-10-20-31-21-26)30(35)32-22(2)23-11-6-4-7-12-23/h3-22,29H,1H2,2H3,(H,32,35)/t22-,29-/m0/s1
InChIKeyInChI1.06HCNIOVAEECJZKZ-ZTOMLWHTSA-N
SMILES_CANONICALCACTVS3.385C[C@H](NC(=O)[C@@H](N(C(=O)C=C)c1ccc(cc1)c2ccccc2)c3cccnc3)c4ccccc4
SMILESCACTVS3.385C[CH](NC(=O)[CH](N(C(=O)C=C)c1ccc(cc1)c2ccccc2)c3cccnc3)c4ccccc4
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@@H](c1ccccc1)NC(=O)[C@H](c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)C=C
SMILESOpenEye OEToolkits2.0.7CC(c1ccccc1)NC(=O)C(c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)C=C

223532

件を2024-08-07に公開中

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