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概要配置情報関連するPDBエントリー

QCO

概要
表記:N-[(1R)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]-N-{4-[(propan-2-yl)oxy]phenyl}-1H-imidazole-4-carboxamide
組成式:C28 H28 F N5 O3
電荷:0
化学式量:501.552 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01N-[(1R)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]-N-{4-[(propan-2-yl)oxy]phenyl}-1H-imidazole-4-carboxamide
OpenEye OEToolkits2.0.7~{N}-[(1~{R})-2-[2-(3-fluorophenyl)ethylamino]-2-oxidanylidene-1-pyridin-3-yl-ethyl]-~{N}-(4-propan-2-yloxyphenyl)-1~{H}-imidazole-4-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01O=C(N(C(c1cccnc1)C(=O)NCCc1cccc(F)c1)c1ccc(OC(C)C)cc1)c1c[NH]cn1
InChIInChI1.06InChI=1S/C28H28FN5O3/c1-19(2)37-24-10-8-23(9-11-24)34(28(36)25-17-31-18-33-25)26(21-6-4-13-30-16-21)27(35)32-14-12-20-5-3-7-22(29)15-20/h3-11,13,15-19,26H,12,14H2,1-2H3,(H,31,33)(H,32,35)/t26-/m1/s1
InChIKeyInChI1.06CXQMRNJWEULDQY-AREMUKBSSA-N
SMILES_CANONICALCACTVS3.385CC(C)Oc1ccc(cc1)N([C@@H](C(=O)NCCc2cccc(F)c2)c3cccnc3)C(=O)c4c[nH]cn4
SMILESCACTVS3.385CC(C)Oc1ccc(cc1)N([CH](C(=O)NCCc2cccc(F)c2)c3cccnc3)C(=O)c4c[nH]cn4
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(C)Oc1ccc(cc1)N([C@H](c2cccnc2)C(=O)NCCc3cccc(c3)F)C(=O)c4c[nH]cn4
SMILESOpenEye OEToolkits2.0.7CC(C)Oc1ccc(cc1)N(C(c2cccnc2)C(=O)NCCc3cccc(c3)F)C(=O)c4c[nH]cn4

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件を2024-07-10に公開中

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