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概要配置情報関連するPDBエントリー

RWT

概要
表記:(4S)-6-chloro-4-methyl-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
組成式:C19 H20 Cl N3 O3 S
電荷:0
化学式量:405.898 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(4S)-6-chloro-4-methyl-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
OpenEye OEToolkits2.0.7(4~{S})-6-chloranyl-4-methyl-1,1-bis(oxidanylidene)-~{N}-(5,6,7,8-tetrahydroisoquinolin-4-yl)-2,3-dihydro-1$l^{6},2-benzothiazine-4-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
SMILESACDLabs12.01Clc1ccc2c(c1)C(C)(CNS2(=O)=O)C(=O)Nc1cncc2CCCCc21
InChIInChI1.06InChI=1S/C19H20ClN3O3S/c1-19(11-22-27(25,26)17-7-6-13(20)8-15(17)19)18(24)23-16-10-21-9-12-4-2-3-5-14(12)16/h6-10,22H,2-5,11H2,1H3,(H,23,24)/t19-/m1/s1
InChIKeyInChI1.06OLOUVJHSJAVGMH-LJQANCHMSA-N
SMILES_CANONICALCACTVS3.385C[C@]1(CN[S](=O)(=O)c2ccc(Cl)cc12)C(=O)Nc3cncc4CCCCc34
SMILESCACTVS3.385C[C]1(CN[S](=O)(=O)c2ccc(Cl)cc12)C(=O)Nc3cncc4CCCCc34
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@]1(CNS(=O)(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3CCCC4
SMILESOpenEye OEToolkits2.0.7CC1(CNS(=O)(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3CCCC4

227111

件を2024-11-06に公開中

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