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概要配置情報関連するPDBエントリー

57J

概要
表記:6,7-dimethyl-1'-[(7-methyl-1H-indazol-5-yl)carbonyl]spiro[chromene-2,4'-piperidin]-4(3H)-one
組成式:C24 H25 N3 O3
電荷:0
化学式量:403.474 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.016,7-dimethyl-1'-[(7-methyl-1H-indazol-5-yl)carbonyl]spiro[chromene-2,4'-piperidin]-4(3H)-one
OpenEye OEToolkits1.9.26,7-dimethyl-1'-[(7-methyl-1H-indazol-5-yl)carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-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
SMILESACDLabs12.01N1(CCC2(CC1)Oc3cc(C)c(cc3C(=O)C2)C)C(c4cc(c5c(c4)cnn5)C)=O
InChIInChI1.03InChI=1S/C24H25N3O3/c1-14-9-19-20(28)12-24(30-21(19)10-15(14)2)4-6-27(7-5-24)23(29)17-8-16(3)22-18(11-17)13-25-26-22/h8-11,13H,4-7,12H2,1-3H3,(H,25,26)
InChIKeyInChI1.03PQQBCUZITMWICX-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1cc2OC3(CCN(CC3)C(=O)c4cc(C)c5[nH]ncc5c4)CC(=O)c2cc1C
SMILESCACTVS3.385Cc1cc2OC3(CCN(CC3)C(=O)c4cc(C)c5[nH]ncc5c4)CC(=O)c2cc1C
SMILES_CANONICALOpenEye OEToolkits1.9.2Cc1cc(cc2c1[nH]nc2)C(=O)N3CCC4(CC3)CC(=O)c5cc(c(cc5O4)C)C
SMILESOpenEye OEToolkits1.9.2Cc1cc(cc2c1[nH]nc2)C(=O)N3CCC4(CC3)CC(=O)c5cc(c(cc5O4)C)C

224572

件を2024-09-04に公開中

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