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概要配置情報関連するPDBエントリー

A1BPC

概要
表記:(4P)-3-ethyl-4-[(4P)-4-[(4M)-4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]benzamide
別名:Tas-116
Pimitespib; Jeselhy
組成式:C25 H26 N8 O
電荷:0
化学式量:454.527 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs14.52(4P)-3-ethyl-4-[(4P)-4-[(4M)-4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]benzamide
OpenEye OEToolkits3.1.0.03-ethyl-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-yl-pyrazolo[3,4-b]pyridin-1-yl]benzamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs14.52Cn1cc(cn1)c1ncn(c1)c1ccnc2n(nc(C(C)C)c21)c1ccc(cc1CC)C(N)=O
InChIInChI1.06InChI=1S/C25H26N8O/c1-5-16-10-17(24(26)34)6-7-20(16)33-25-22(23(30-33)15(2)3)21(8-9-27-25)32-13-19(28-14-32)18-11-29-31(4)12-18/h6-15H,5H2,1-4H3,(H2,26,34)
InChIKeyInChI1.06NVVPMZUGELHVMH-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCc1cc(ccc1n2nc(C(C)C)c3c(ccnc23)n4cnc(c4)c5cnn(C)c5)C(N)=O
SMILESCACTVS3.385CCc1cc(ccc1n2nc(C(C)C)c3c(ccnc23)n4cnc(c4)c5cnn(C)c5)C(N)=O
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CCc1cc(ccc1n2c3c(c(ccn3)n4cc(nc4)c5cnn(c5)C)c(n2)C(C)C)C(=O)N
SMILESOpenEye OEToolkits3.1.0.0CCc1cc(ccc1n2c3c(c(ccn3)n4cc(nc4)c5cnn(c5)C)c(n2)C(C)C)C(=O)N

252816

件を2026-04-29に公開中

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