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概要配置情報関連するPDBエントリー

N1A

概要
表記:5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
組成式:C23 H29 F N8
電荷:0
化学式量:436.528 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.015-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
OpenEye OEToolkits2.0.75-fluoranyl-~{N}-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4~{R})-4-methyl-5,6,7,8-tetrahydro-4~{H}-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-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
SMILESACDLabs12.01C5Cn1c(c(cn1)c2c(F)cnc(n2)Nc3ccc(cn3)N4CCN(CC4)C)C(C)CC5
InChIInChI1.03InChI=1S/C23H29FN8/c1-16-5-3-4-8-32-22(16)18(14-27-32)21-19(24)15-26-23(29-21)28-20-7-6-17(13-25-20)31-11-9-30(2)10-12-31/h6-7,13-16H,3-5,8-12H2,1-2H3,(H,25,26,28,29)/t16-/m1/s1
InChIKeyInChI1.03UHCMUGYUWQCODZ-MRXNPFEDSA-N
SMILES_CANONICALCACTVS3.385C[C@@H]1CCCCn2ncc(c3nc(Nc4ccc(cn4)N5CCN(C)CC5)ncc3F)c12
SMILESCACTVS3.385C[CH]1CCCCn2ncc(c3nc(Nc4ccc(cn4)N5CCN(C)CC5)ncc3F)c12
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@@H]1CCCCn2c1c(cn2)c3c(cnc(n3)Nc4ccc(cn4)N5CCN(CC5)C)F
SMILESOpenEye OEToolkits2.0.7CC1CCCCn2c1c(cn2)c3c(cnc(n3)Nc4ccc(cn4)N5CCN(CC5)C)F

218853

件を2024-04-24に公開中

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