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概要配置情報関連するPDBエントリー

66R

概要
表記:trans-Ned 19
別名:(1R,3S)-1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxy lic acid
組成式:C30 H31 F N4 O3
電荷:0
化学式量:514.591 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(1R,3S)-1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
OpenEye OEToolkits2.0.4(1~{R},3~{S})-1-[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methoxy-phenyl]-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole-3-carboxylic 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
SMILESACDLabs12.01c1cccc(c1N2CCN(CC2)Cc3c(OC)ccc(c3)C5c4nc6c(c4CC(N5)C(O)=O)cccc6)F
InChIInChI1.03InChI=1S/C30H31FN4O3/c1-38-27-11-10-19(16-20(27)18-34-12-14-35(15-13-34)26-9-5-3-7-23(26)31)28-29-22(17-25(33-28)30(36)37)21-6-2-4-8-24(21)32-29/h2-11,16,25,28,32-33H,12-15,17-18H2,1H3,(H,36,37)/t25-,28+/m0/s1
InChIKeyInChI1.03FUHCEERDBRGPQZ-LBNVMWSVSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(cc1CN2CCN(CC2)c3ccccc3F)[C@H]4N[C@@H](Cc5c4[nH]c6ccccc56)C(O)=O
SMILESCACTVS3.385COc1ccc(cc1CN2CCN(CC2)c3ccccc3F)[CH]4N[CH](Cc5c4[nH]c6ccccc56)C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.4COc1ccc(cc1CN2CCN(CC2)c3ccccc3F)[C@@H]4c5c(c6ccccc6[nH]5)C[C@H](N4)C(=O)O
SMILESOpenEye OEToolkits2.0.4COc1ccc(cc1CN2CCN(CC2)c3ccccc3F)C4c5c(c6ccccc6[nH]5)CC(N4)C(=O)O

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件を2024-09-11に公開中

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