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概要配置情報関連するPDBエントリー

921

概要
表記:N-methyl-N'-(3-methylbut-2-en-1-yl)-N'-(3-phenoxyphenyl)-N-[trans-4-(pyridin-4-yl)cyclohexyl]urea
組成式:C30 H35 N3 O2
電荷:0
化学式量:469.618 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-methyl-N'-(3-methylbut-2-en-1-yl)-N'-(3-phenoxyphenyl)-N-[trans-4-(pyridin-4-yl)cyclohexyl]urea
OpenEye OEToolkits2.0.61-methyl-3-(3-methylbut-2-enyl)-3-(3-phenoxyphenyl)-1-(4-pyridin-4-ylcyclohexyl)urea

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01C2CC(c1ccncc1)CCC2N(C(=O)N(C\C=C(\C)C)c4cccc(Oc3ccccc3)c4)C
InChIInChI1.03InChI=1S/C30H35N3O2/c1-23(2)18-21-33(27-8-7-11-29(22-27)35-28-9-5-4-6-10-28)30(34)32(3)26-14-12-24(13-15-26)25-16-19-31-20-17-25/h4-11,16-20,22,24,26H,12-15,21H2,1-3H3/t24-,26-
InChIKeyInChI1.03ZAXRBGRMBUAKGI-YOCNBXQISA-N
SMILES_CANONICALCACTVS3.385CN([C@H]1CC[C@@H](CC1)c2ccncc2)C(=O)N(CC=C(C)C)c3cccc(Oc4ccccc4)c3
SMILESCACTVS3.385CN([CH]1CC[CH](CC1)c2ccncc2)C(=O)N(CC=C(C)C)c3cccc(Oc4ccccc4)c3
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(=CCN(c1cccc(c1)Oc2ccccc2)C(=O)N(C)C3CCC(CC3)c4ccncc4)C
SMILESOpenEye OEToolkits2.0.6CC(=CCN(c1cccc(c1)Oc2ccccc2)C(=O)N(C)C3CCC(CC3)c4ccncc4)C

220113

件を2024-05-22に公開中

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