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概要配置情報関連するPDBエントリー

EMD

概要
表記:5-[1-(3,4-DIMETHOXY-BENZOYL)-1,2,3,4-TETRAHYDRO-QUINOLIN-6-YL]-6-METHYL-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-ONE
組成式:C22 H23 N3 O4 S
電荷:0
化学式量:425.501 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(6R)-5-{1-[(3,4-dimethoxyphenyl)carbonyl]-1,2,3,4-tetrahydroquinolin-6-yl}-6-methyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-one
OpenEye OEToolkits1.5.0(6R)-5-[1-(3,4-dimethoxyphenyl)carbonyl-3,4-dihydro-2H-quinolin-6-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one

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=C1SC(C(=NN1)c2cc4c(cc2)N(C(=O)c3ccc(OC)c(OC)c3)CCC4)C
SMILES_CANONICALCACTVS3.341COc1ccc(cc1OC)C(=O)N2CCCc3cc(ccc23)C4=NNC(=O)S[C@@H]4C
SMILESCACTVS3.341COc1ccc(cc1OC)C(=O)N2CCCc3cc(ccc23)C4=NNC(=O)S[CH]4C
SMILES_CANONICALOpenEye OEToolkits1.5.0C[C@@H]1C(=NNC(=O)S1)c2ccc3c(c2)CCCN3C(=O)c4ccc(c(c4)OC)OC
SMILESOpenEye OEToolkits1.5.0CC1C(=NNC(=O)S1)c2ccc3c(c2)CCCN3C(=O)c4ccc(c(c4)OC)OC
InChIInChI1.03InChI=1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)/t13-/m1/s1
InChIKeyInChI1.03IZLRMTJLQCLMKF-CYBMUJFWSA-N

224931

件を2024-09-11に公開中

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