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概要配置情報関連するPDBエントリー

3W2

概要
表記:2'-tert-butyl-1-(2H-indazol-5-ylcarbonyl)-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazol]-7'(6'H)-one
組成式:C22 H25 N5 O3
電荷:0
化学式量:407.466 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.012'-tert-butyl-1-(2H-indazol-5-ylcarbonyl)-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazol]-7'(6'H)-one
OpenEye OEToolkits1.9.22-tert-butyl-1'-(2H-indazol-5-ylcarbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-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
SMILESACDLabs12.01O=C4c5nn(cc5OC3(CCN(C(=O)c2ccc1nncc1c2)CC3)C4)C(C)(C)C
InChIInChI1.03InChI=1S/C22H25N5O3/c1-21(2,3)27-13-18-19(25-27)17(28)11-22(30-18)6-8-26(9-7-22)20(29)14-4-5-16-15(10-14)12-23-24-16/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,23,24)
InChIKeyInChI1.03MDLAYXJCVDNKAB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)(C)n1cc2OC3(CCN(CC3)C(=O)c4ccc5n[nH]cc5c4)CC(=O)c2n1
SMILESCACTVS3.385CC(C)(C)n1cc2OC3(CCN(CC3)C(=O)c4ccc5n[nH]cc5c4)CC(=O)c2n1
SMILES_CANONICALOpenEye OEToolkits1.9.2CC(C)(C)n1cc2c(n1)C(=O)CC3(O2)CCN(CC3)C(=O)c4ccc5c(c4)c[nH]n5
SMILESOpenEye OEToolkits1.9.2CC(C)(C)n1cc2c(n1)C(=O)CC3(O2)CCN(CC3)C(=O)c4ccc5c(c4)c[nH]n5

225946

件を2024-10-09に公開中

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