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概要配置情報関連するPDBエントリー

317

概要
表記:(2S,3S)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine
組成式:C21 H25 Cl F N3 O3 S
電荷:0
化学式量:453.958 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04(2S,3S)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine
OpenEye OEToolkits1.5.0(2S,3S)-3-[3-(2-chloro-4-methylsulfonyl-phenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cyclopropyl-1-fluoro-butan-2-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
SMILESACDLabs10.04F/C(=C1/CCCC1)C(N)C(c2nc(no2)c3c(Cl)cc(cc3)S(=O)(=O)C)CC4CC4
SMILES_CANONICALCACTVS3.341C[S](=O)(=O)c1ccc(c(Cl)c1)c2noc(n2)[C@@H](CC3CC3)[C@H](N)C(F)=C4CCCC4
SMILESCACTVS3.341C[S](=O)(=O)c1ccc(c(Cl)c1)c2noc(n2)[CH](CC3CC3)[CH](N)C(F)=C4CCCC4
SMILES_CANONICALOpenEye OEToolkits1.5.0CS(=O)(=O)c1ccc(c(c1)Cl)c2nc(on2)[C@@H](CC3CC3)[C@@H](C(=C4CCCC4)F)N
SMILESOpenEye OEToolkits1.5.0CS(=O)(=O)c1ccc(c(c1)Cl)c2nc(on2)C(CC3CC3)C(C(=C4CCCC4)F)N
InChIInChI1.03InChI=1S/C21H25ClFN3O3S/c1-30(27,28)14-8-9-15(17(22)11-14)20-25-21(29-26-20)16(10-12-6-7-12)19(24)18(23)13-4-2-3-5-13/h8-9,11-12,16,19H,2-7,10,24H2,1H3/t16-,19-/m0/s1
InChIKeyInChI1.03XCCSSVMRGIQMGF-LPHOPBHVSA-N

226707

件を2024-10-30に公開中

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