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概要配置情報関連するPDBエントリー

3CZ

概要
表記:(2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine
組成式:C21 H27 N3 O4 S
電荷:0
化学式量:417.522 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04(2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine
OpenEye OEToolkits1.5.0(1R,2R,4S)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04[O-][N+](=O)c1ccc(cc1)N2CC(N(CC2)S(=O)(=O)c3ccc(cc3)C(C)(C)C)C
SMILES_CANONICALCACTVS3.341C[C@@H]1CN(CCN1[S](=O)(=O)c2ccc(cc2)C(C)(C)C)c3ccc(cc3)[N+]([O-])=O
SMILESCACTVS3.341C[CH]1CN(CCN1[S](=O)(=O)c2ccc(cc2)C(C)(C)C)c3ccc(cc3)[N+]([O-])=O
SMILES_CANONICALOpenEye OEToolkits1.5.0C[C@@H]1C[N@](CC[N@]1S(=O)(=O)c2ccc(cc2)C(C)(C)C)c3ccc(cc3)[N+](=O)[O-]
SMILESOpenEye OEToolkits1.5.0CC1CN(CCN1S(=O)(=O)c2ccc(cc2)C(C)(C)C)c3ccc(cc3)[N+](=O)[O-]
InChIInChI1.03InChI=1S/C21H27N3O4S/c1-16-15-22(18-7-9-19(10-8-18)24(25)26)13-14-23(16)29(27,28)20-11-5-17(6-12-20)21(2,3)4/h5-12,16H,13-15H2,1-4H3/t16-/m1/s1
InChIKeyInChI1.03SOFGQQQVQZQJFS-MRXNPFEDSA-N

224931

件を2024-09-11に公開中

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