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概要配置情報関連するPDBエントリー

370

概要
表記:4-[(2-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl}-1-benzothiophen-3-yl)oxy]piperidine
組成式:C21 H23 N5 O2 S
電荷:0
化学式量:409.505 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.014-[(2-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl}-1-benzothiophen-3-yl)oxy]piperidine
OpenEye OEToolkits1.7.62-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-1,3,4-oxadiazole

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01n1nc(c(c1C)Cc2nnc(o2)c5sc3ccccc3c5OC4CCNCC4)C
InChIInChI1.03InChI=1S/C21H23N5O2S/c1-12-16(13(2)24-23-12)11-18-25-26-21(28-18)20-19(27-14-7-9-22-10-8-14)15-5-3-4-6-17(15)29-20/h3-6,14,22H,7-11H2,1-2H3,(H,23,24)
InChIKeyInChI1.03BSFSQCSQIOYTCL-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1[nH]nc(C)c1Cc2oc(nn2)c3sc4ccccc4c3OC5CCNCC5
SMILESCACTVS3.385Cc1[nH]nc(C)c1Cc2oc(nn2)c3sc4ccccc4c3OC5CCNCC5
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1c(c(n[nH]1)C)Cc2nnc(o2)c3c(c4ccccc4s3)OC5CCNCC5
SMILESOpenEye OEToolkits1.7.6Cc1c(c(n[nH]1)C)Cc2nnc(o2)c3c(c4ccccc4s3)OC5CCNCC5

227111

件を2024-11-06に公開中

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