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概要配置情報関連するPDBエントリー

9KI

概要
表記:methyl ~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]carbamate
組成式:C28 H29 F N10 O2
電荷:0
化学式量:556.594 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.7methyl ~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]carbamate

化合物記述子（線形表記）

種別プログラムバージョン表記
InChIInChI1.06InChI=1S/C28H29FN10O2/c1-28(35-27(40)41-3,21-4-6-23(29)7-5-21)22-14-30-26(31-15-22)38-10-8-37(9-11-38)25-24-12-19(17-39(24)34-18-32-25)20-13-33-36(2)16-20/h4-7,12-18H,8-11H2,1-3H3,(H,35,40)/t28-/m0/s1
InChIKeyInChI1.06KTPLYBJJFYLCFB-NDEPHWFRSA-N
SMILES_CANONICALCACTVS3.385COC(=O)N[C@@](C)(c1ccc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn(C)c6
SMILESCACTVS3.385COC(=O)N[C](C)(c1ccc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn(C)c6
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@](c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C)NC(=O)OC
SMILESOpenEye OEToolkits2.0.7CC(c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C)NC(=O)OC

223532

件を2024-08-07に公開中

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