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概要配置情報関連するPDBエントリー

4Q4

概要
表記:{3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl}methanol
組成式:C21 H26 Cl2 N4 O2
電荷:0
化学式量:437.363 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01{3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl}methanol
OpenEye OEToolkits2.0.7[3-[(3~{S},4~{S})-4-azanyl-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[2,3-bis(chloranyl)phenyl]-5-methyl-pyrazin-2-yl]methanol

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Clc1cccc(c1Cl)c1nc(CO)c(nc1C)N1CCC2(CC1)COC(C)C2N
InChIInChI1.03InChI=1S/C21H26Cl2N4O2/c1-12-18(14-4-3-5-15(22)17(14)23)26-16(10-28)20(25-12)27-8-6-21(7-9-27)11-29-13(2)19(21)24/h3-5,13,19,28H,6-11,24H2,1-2H3/t13-,19+/m0/s1
InChIKeyInChI1.03IKUYEYLZXGGCRD-ORAYPTAESA-N
SMILES_CANONICALCACTVS3.385C[C@@H]1OCC2(CCN(CC2)c3nc(C)c(nc3CO)c4cccc(Cl)c4Cl)[C@@H]1N
SMILESCACTVS3.385C[CH]1OCC2(CCN(CC2)c3nc(C)c(nc3CO)c4cccc(Cl)c4Cl)[CH]1N
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(nc(c(n1)N2CCC3(CC2)CO[C@H]([C@H]3N)C)CO)c4cccc(c4Cl)Cl
SMILESOpenEye OEToolkits2.0.7Cc1c(nc(c(n1)N2CCC3(CC2)COC(C3N)C)CO)c4cccc(c4Cl)Cl

227344

件を2024-11-13に公開中

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