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概要配置情報関連するPDBエントリー

OWY

概要
表記:4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
組成式:C31 H39 N3 O2
電荷:0
化学式量:485.66 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.014-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
OpenEye OEToolkits2.0.74-[(~{R})-[(2~{S},5~{R})-2,5-dimethyl-4-(phenylmethyl)piperazin-1-yl]-(3-hydroxyphenyl)methyl]-~{N},~{N}-diethyl-benzamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01CCN(CC)C(c1ccc(cc1)C(c2cccc(c2)O)N3C(CN(C(C3)C)Cc4ccccc4)C)=O
InChIInChI1.03InChI=1S/C31H39N3O2/c1-5-32(6-2)31(36)27-17-15-26(16-18-27)30(28-13-10-14-29(35)19-28)34-21-23(3)33(20-24(34)4)22-25-11-8-7-9-12-25/h7-19,23-24,30,35H,5-6,20-22H2,1-4H3/t23-,24+,30-/m1/s1
InChIKeyInChI1.03PQMGDEIHRXQPCQ-FSGGQHMVSA-N
SMILES_CANONICALCACTVS3.385CCN(CC)C(=O)c1ccc(cc1)[C@@H](N2C[C@@H](C)N(C[C@@H]2C)Cc3ccccc3)c4cccc(O)c4
SMILESCACTVS3.385CCN(CC)C(=O)c1ccc(cc1)[CH](N2C[CH](C)N(C[CH]2C)Cc3ccccc3)c4cccc(O)c4
SMILES_CANONICALOpenEye OEToolkits2.0.7CCN(CC)C(=O)c1ccc(cc1)[C@H](c2cccc(c2)O)N3C[C@H](N(C[C@@H]3C)Cc4ccccc4)C
SMILESOpenEye OEToolkits2.0.7CCN(CC)C(=O)c1ccc(cc1)C(c2cccc(c2)O)N3CC(N(CC3C)Cc4ccccc4)C

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件を2024-07-17に公開中

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