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概要配置情報関連するPDBエントリー

NS7

概要
表記:(3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
組成式:C19 H29 N3 O4 S2
電荷:0
化学式量:427.581 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(3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
OpenEye OEToolkits1.5.0(3R)-3-cyclopentyl-6-methyl-7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-benzo[e][1,2]thiazine 1,1-dioxide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04O=S(=O)(c1c(cc2c(c1)S(=O)(=O)NC(C2)C3CCCC3)C)N4CCN(C)CC4
SMILES_CANONICALCACTVS3.341CN1CCN(CC1)[S](=O)(=O)c2cc3c(C[C@@H](N[S]3(=O)=O)C4CCCC4)cc2C
SMILESCACTVS3.341CN1CCN(CC1)[S](=O)(=O)c2cc3c(C[CH](N[S]3(=O)=O)C4CCCC4)cc2C
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1cc2c(cc1S(=O)(=O)N3CCN(CC3)C)S(=O)(=O)N[C@H](C2)C4CCCC4
SMILESOpenEye OEToolkits1.5.0Cc1cc2c(cc1S(=O)(=O)N3CCN(CC3)C)S(=O)(=O)NC(C2)C4CCCC4
InChIInChI1.03InChI=1S/C19H29N3O4S2/c1-14-11-16-12-17(15-5-3-4-6-15)20-27(23,24)19(16)13-18(14)28(25,26)22-9-7-21(2)8-10-22/h11,13,15,17,20H,3-10,12H2,1-2H3/t17-/m1/s1
InChIKeyInChI1.03KQAGZLQCEURCKJ-QGZVFWFLSA-N

222415

件を2024-07-10に公開中

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