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概要配置情報関連するPDBエントリー

1I3

概要
表記:3-[4-(5-chloropyridin-3-yl)-2-[(2S)-1-methoxypropan-2-yl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one
組成式:C26 H31 Cl N6 O3
電荷:0
化学式量:511.016 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.013-[4-(5-chloropyridin-3-yl)-2-[(2S)-1-methoxypropan-2-yl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one
OpenEye OEToolkits2.0.73-[4-(5-chloranylpyridin-3-yl)-2-[(2~{S})-1-methoxypropan-2-yl]-3-[(1~{R})-1-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4~{H}-1,2,4-oxadiazol-5-one

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01CC(COC)c1nc2cc(nc(c2n1C(C)C1CCC(C)CC1)c1cc(Cl)cnc1)C=1NC(=O)ON=1
InChIInChI1.03InChI=1S/C26H31ClN6O3/c1-14-5-7-17(8-6-14)16(3)33-23-20(30-25(33)15(2)13-35-4)10-21(24-31-26(34)36-32-24)29-22(23)18-9-19(27)12-28-11-18/h9-12,14-17H,5-8,13H2,1-4H3,(H,31,32,34)/t14-,15-,16-,17-/m1/s1
InChIKeyInChI1.03BOHJWRUCGNOBMS-QBPKDAKJSA-N
SMILES_CANONICALCACTVS3.385COC[C@@H](C)c1nc2cc(nc(c3cncc(Cl)c3)c2n1[C@H](C)[C@@H]4CC[C@@H](C)CC4)C5=NOC(=O)N5
SMILESCACTVS3.385COC[CH](C)c1nc2cc(nc(c3cncc(Cl)c3)c2n1[CH](C)[CH]4CC[CH](C)CC4)C5=NOC(=O)N5
SMILES_CANONICALOpenEye OEToolkits2.0.7CC1CCC(CC1)[C@@H](C)n2c3c(cc(nc3c4cc(cnc4)Cl)C5=NOC(=O)N5)nc2[C@H](C)COC
SMILESOpenEye OEToolkits2.0.7CC1CCC(CC1)C(C)n2c3c(cc(nc3c4cc(cnc4)Cl)C5=NOC(=O)N5)nc2C(C)COC

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件を2024-07-10に公開中

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