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概要配置情報関連するPDBエントリー

O26

概要
表記:2-[({3-tert-butyl-4-[(methylamino)methyl]-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
組成式:C20 H29 N5 O2 S
電荷:0
化学式量:403.542 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.012-[({3-tert-butyl-4-[(methylamino)methyl]-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
OpenEye OEToolkits1.7.02-[2-[3-tert-butyl-4-(methylaminomethyl)pyrazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-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(c1c3c(sc1NC(=O)Cn2nc(c(c2)CNC)C(C)(C)C)CCCC3)N
SMILES_CANONICALCACTVS3.370CNCc1cn(CC(=O)Nc2sc3CCCCc3c2C(N)=O)nc1C(C)(C)C
SMILESCACTVS3.370CNCc1cn(CC(=O)Nc2sc3CCCCc3c2C(N)=O)nc1C(C)(C)C
SMILES_CANONICALOpenEye OEToolkits1.7.0CC(C)(C)c1c(cn(n1)CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)CNC
SMILESOpenEye OEToolkits1.7.0CC(C)(C)c1c(cn(n1)CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)CNC
InChIInChI1.03InChI=1S/C20H29N5O2S/c1-20(2,3)17-12(9-22-4)10-25(24-17)11-15(26)23-19-16(18(21)27)13-7-5-6-8-14(13)28-19/h10,22H,5-9,11H2,1-4H3,(H2,21,27)(H,23,26)
InChIKeyInChI1.03ORJNBGRVTFLPLF-UHFFFAOYSA-N

222415

件を2024-07-10に公開中

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