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概要配置情報関連するPDBエントリー

FVG

概要
表記:1-[(2S)-1-{6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazol-4-yl}pyrrolidin-2-yl]methanamine
組成式:C25 H32 Cl F N6
電荷:0
化学式量:471.013 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.011-[(2S)-1-{6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazol-4-yl}pyrrolidin-2-yl]methanamine
OpenEye OEToolkits2.0.6[(2~{S})-1-[6-chloranyl-1-[(4-fluoranyl-3,5-dimethyl-phenyl)methyl]-2-piperazin-1-yl-benzimidazol-4-yl]pyrrolidin-2-yl]methanamine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01n4c2c(N1C(CCC1)CN)cc(cc2n(Cc3cc(c(c(C)c3)F)C)c4N5CCNCC5)Cl
InChIInChI1.03InChI=1S/C25H32ClFN6/c1-16-10-18(11-17(2)23(16)27)15-33-22-13-19(26)12-21(32-7-3-4-20(32)14-28)24(22)30-25(33)31-8-5-29-6-9-31/h10-13,20,29H,3-9,14-15,28H2,1-2H3/t20-/m0/s1
InChIKeyInChI1.03CAPZSPOPEHSYOZ-FQEVSTJZSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(Cn2c3cc(Cl)cc(N4CCC[C@H]4CN)c3nc2N5CCNCC5)cc(C)c1F
SMILESCACTVS3.385Cc1cc(Cn2c3cc(Cl)cc(N4CCC[CH]4CN)c3nc2N5CCNCC5)cc(C)c1F
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CCNCC4)N5CCC[C@H]5CN)Cl
SMILESOpenEye OEToolkits2.0.6Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CCNCC4)N5CCCC5CN)Cl

218853

件を2024-04-24に公開中

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