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概要配置情報関連するPDBエントリー

L4Y

概要
表記:(5R)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
組成式:C19 H22 N4 O3
電荷:0
化学式量:354.403 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(5R)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
OpenEye OEToolkits2.0.7(5~{R})-5-methyl-~{N}-[(3~{S})-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,5,6,7-tetrahydro-2~{H}-indazole-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
SMILESACDLabs12.01C4c3c(c(C(=O)NC1C(N(c2c(OC1)cccc2)C)=O)nn3)CC(C4)C
InChIInChI1.03InChI=1S/C19H22N4O3/c1-11-7-8-13-12(9-11)17(22-21-13)18(24)20-14-10-26-16-6-4-3-5-15(16)23(2)19(14)25/h3-6,11,14H,7-10H2,1-2H3,(H,20,24)(H,21,22)/t11-,14+/m1/s1
InChIKeyInChI1.03LOTYATKNTZKNHI-RISCZKNCSA-N
SMILES_CANONICALCACTVS3.385C[C@@H]1CCc2n[nH]c(C(=O)N[C@H]3COc4ccccc4N(C)C3=O)c2C1
SMILESCACTVS3.385C[CH]1CCc2n[nH]c(C(=O)N[CH]3COc4ccccc4N(C)C3=O)c2C1
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@@H]1CCc2c(c([nH]n2)C(=O)N[C@H]3COc4ccccc4N(C3=O)C)C1
SMILESOpenEye OEToolkits2.0.7CC1CCc2c(c([nH]n2)C(=O)NC3COc4ccccc4N(C3=O)C)C1

222415

件を2024-07-10に公開中

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