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概要配置情報関連するPDBエントリー

M1J

概要
表記:4-(difluoromethyl)-5-{4-[(3S)-3-methylmorpholin-4-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}pyridin-2-amine
組成式:C18 H23 F2 N7 O2
電荷:0
化学式量:407.418 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-(difluoromethyl)-5-{4-[(3S)-3-methylmorpholin-4-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}pyridin-2-amine
OpenEye OEToolkits2.0.74-[bis(fluoranyl)methyl]-5-[4-[(3~{S})-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyridin-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
SMILESACDLabs12.01c1(c(cc(N)nc1)C(F)F)c3nc(nc(N2CCOCC2C)n3)N4CCOCC4
InChIInChI1.03InChI=1S/C18H23F2N7O2/c1-11-10-29-7-4-27(11)18-24-16(13-9-22-14(21)8-12(13)15(19)20)23-17(25-18)26-2-5-28-6-3-26/h8-9,11,15H,2-7,10H2,1H3,(H2,21,22)/t11-/m0/s1
InChIKeyInChI1.03SYKBZXMKAPICSO-NSHDSACASA-N
SMILES_CANONICALCACTVS3.385C[C@H]1COCCN1c2nc(nc(n2)c3cnc(N)cc3C(F)F)N4CCOCC4
SMILESCACTVS3.385C[CH]1COCCN1c2nc(nc(n2)c3cnc(N)cc3C(F)F)N4CCOCC4
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@H]1COCCN1c2nc(nc(n2)N3CCOCC3)c4cnc(cc4C(F)F)N
SMILESOpenEye OEToolkits2.0.7CC1COCCN1c2nc(nc(n2)N3CCOCC3)c4cnc(cc4C(F)F)N

222415

件を2024-07-10に公開中

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