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概要配置情報関連するPDBエントリー

4L3

概要
表記:tert-butyl [(2R,3S)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate
組成式:C27 H31 N3 O4
電荷:0
化学式量:461.553 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01tert-butyl [(2R,3S)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate
OpenEye OEToolkits1.9.2tert-butyl N-[(2R,3S)-1-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)-6-oxidanylidene-2-phenyl-piperidin-3-yl]carbamate

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01CC1=CC(=O)N(C)c2c1ccc(c2)N3C(=O)CCC(C3c4ccccc4)NC(=O)OC(C)(C)C
InChIInChI1.03InChI=1S/C27H31N3O4/c1-17-15-24(32)29(5)22-16-19(11-12-20(17)22)30-23(31)14-13-21(28-26(33)34-27(2,3)4)25(30)18-9-7-6-8-10-18/h6-12,15-16,21,25H,13-14H2,1-5H3,(H,28,33)/t21-,25+/m0/s1
InChIKeyInChI1.03SMDVXOGKDHVOGV-SQJMNOBHSA-N
SMILES_CANONICALCACTVS3.385CN1C(=O)C=C(C)c2ccc(cc12)N3[C@@H]([C@H](CCC3=O)NC(=O)OC(C)(C)C)c4ccccc4
SMILESCACTVS3.385CN1C(=O)C=C(C)c2ccc(cc12)N3[CH]([CH](CCC3=O)NC(=O)OC(C)(C)C)c4ccccc4
SMILES_CANONICALOpenEye OEToolkits1.9.2CC1=CC(=O)N(c2c1ccc(c2)N3[C@@H]([C@H](CCC3=O)NC(=O)OC(C)(C)C)c4ccccc4)C
SMILESOpenEye OEToolkits1.9.2CC1=CC(=O)N(c2c1ccc(c2)N3C(C(CCC3=O)NC(=O)OC(C)(C)C)c4ccccc4)C

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件を2024-07-10に公開中

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