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概要配置情報関連するPDBエントリー

7VV

概要
表記:(6S)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(propan-2-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine
組成式:C18 H24 F N3 O
電荷:0
化学式量:317.401 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(6S)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(propan-2-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine
OpenEye OEToolkits2.0.6(6~{S})-6-[(2-fluoranyl-5-methoxy-phenyl)methyl]-1-propan-2-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c3c(cc(CC2CCc1c(C(C)C)nc(n1C2)N)c(c3)F)OC
InChIInChI1.03InChI=1S/C18H24FN3O/c1-11(2)17-16-7-4-12(10-22(16)18(20)21-17)8-13-9-14(23-3)5-6-15(13)19/h5-6,9,11-12H,4,7-8,10H2,1-3H3,(H2,20,21)/t12-/m0/s1
InChIKeyInChI1.03XJHGXEWMRNPZQE-LBPRGKRZSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(F)c(C[C@@H]2CCc3n(C2)c(N)nc3C(C)C)c1
SMILESCACTVS3.385COc1ccc(F)c(C[CH]2CCc3n(C2)c(N)nc3C(C)C)c1
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)c1c2n(c(n1)N)C[C@@H](CC2)Cc3cc(ccc3F)OC
SMILESOpenEye OEToolkits2.0.6CC(C)c1c2n(c(n1)N)CC(CC2)Cc3cc(ccc3F)OC

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件を2024-07-17に公開中

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