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概要配置情報関連するPDBエントリー

CDA

概要
表記:2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-6-PYRIDINYL)METHYL]ACETAMIDE
組成式:C20 H19 F3 N6 O2
電荷:0
化学式量:432.399 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.042-{3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1(2H)-yl}-N-[(3-fluoropyridin-2-yl)methyl]acetamide
OpenEye OEToolkits1.5.02-[3-[(2,2-difluoro-2-pyridin-2-yl-ethyl)amino]-6-methyl-2-oxo-pyrazin-1-yl]-N-[(3-fluoropyridin-2-yl)methyl]ethanamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04Fc1cccnc1CNC(=O)CN3C(=CN=C(NCC(F)(F)c2ncccc2)C3=O)C
SMILES_CANONICALCACTVS3.341CC1=CN=C(NCC(F)(F)c2ccccn2)C(=O)N1CC(=O)NCc3ncccc3F
SMILESCACTVS3.341CC1=CN=C(NCC(F)(F)c2ccccn2)C(=O)N1CC(=O)NCc3ncccc3F
SMILES_CANONICALOpenEye OEToolkits1.5.0CC1=CN=C(C(=O)N1CC(=O)NCc2c(cccn2)F)NCC(c3ccccn3)(F)F
SMILESOpenEye OEToolkits1.5.0CC1=CN=C(C(=O)N1CC(=O)NCc2c(cccn2)F)NCC(c3ccccn3)(F)F
InChIInChI1.03InChI=1S/C20H19F3N6O2/c1-13-9-27-18(28-12-20(22,23)16-6-2-3-7-25-16)19(31)29(13)11-17(30)26-10-15-14(21)5-4-8-24-15/h2-9H,10-12H2,1H3,(H,26,30)(H,27,28)
InChIKeyInChI1.03JXHWVKOKYDAROD-UHFFFAOYSA-N

218853

件を2024-04-24に公開中

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