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概要配置情報関連するPDBエントリー

M5V

概要
表記:4-[(1S,4S)-5-(3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carbonitrile
組成式:C21 H17 Cl N6
電荷:0
化学式量:388.853 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-[(1S,4S)-5-(3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carbonitrile
OpenEye OEToolkits2.0.74-[(1~{S},4~{S})-5-(3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridin-3-yl-pyrimidine-5-carbonitrile

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01C1N(C2CC1N(C2)c3cc(ccc3)Cl)c5nc(c4cnccc4)ncc5C#N
InChIInChI1.03InChI=1S/C21H17ClN6/c22-16-4-1-5-17(7-16)27-12-19-8-18(27)13-28(19)21-15(9-23)11-25-20(26-21)14-3-2-6-24-10-14/h1-7,10-11,18-19H,8,12-13H2/t18-,19-/m0/s1
InChIKeyInChI1.03LYMCCCUAFBZMES-OALUTQOASA-N
SMILES_CANONICALCACTVS3.385Clc1cccc(c1)N2C[C@@H]3C[C@H]2CN3c4nc(ncc4C#N)c5cccnc5
SMILESCACTVS3.385Clc1cccc(c1)N2C[CH]3C[CH]2CN3c4nc(ncc4C#N)c5cccnc5
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(cc(c1)Cl)N2C[C@@H]3C[C@H]2CN3c4c(cnc(n4)c5cccnc5)C#N
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)Cl)N2CC3CC2CN3c4c(cnc(n4)c5cccnc5)C#N

218853

件を2024-04-24に公開中

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