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概要配置情報関連するPDBエントリー

RMC

概要
表記:(2R)-2-({6-[BENZYL(METHYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)BUTAN-1-OL
別名:N6-METHYL-(R)-ROSCOVITINE
R-2-[6-(BENZYL-METHYL-AMINO)-9-ISOPROPYL-9H-PURIN-2-YLAMINO]-BUTAN-1-OL
組成式:C20 H28 N6 O
電荷:0
化学式量:368.476 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04(2R)-2-({6-[benzyl(methyl)amino]-9-(1-methylethyl)-9H-purin-2-yl}amino)butan-1-ol
OpenEye OEToolkits1.5.0(2R)-2-[[6-(methyl-(phenylmethyl)amino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04n2c1c(ncn1C(C)C)c(nc2NC(CC)CO)N(Cc3ccccc3)C
SMILES_CANONICALCACTVS3.341CC[C@H](CO)Nc1nc(N(C)Cc2ccccc2)c3ncn(C(C)C)c3n1
SMILESCACTVS3.341CC[CH](CO)Nc1nc(N(C)Cc2ccccc2)c3ncn(C(C)C)c3n1
SMILES_CANONICALOpenEye OEToolkits1.5.0CC[C@H](CO)Nc1nc2c(c(n1)[N@@](C)Cc3ccccc3)ncn2C(C)C
SMILESOpenEye OEToolkits1.5.0CCC(CO)Nc1nc2c(c(n1)N(C)Cc3ccccc3)ncn2C(C)C
InChIInChI1.03InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1
InChIKeyInChI1.03YPYWONAECUVKHY-MRXNPFEDSA-N

252456

件を2026-04-22に公開中

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