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概要配置情報関連するPDBエントリー

4C6

概要
表記:3,5-dimethyl-N-{2-[4-(4-methylbenzyl)piperidin-1-yl]-3,4-dioxocyclobut-1-en-1-yl}-1,2-oxazole-4-sulfonamide
組成式:C22 H25 N3 O5 S
電荷:0
化学式量:443.516 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.013,5-dimethyl-N-{2-[4-(4-methylbenzyl)piperidin-1-yl]-3,4-dioxocyclobut-1-en-1-yl}-1,2-oxazole-4-sulfonamide
OpenEye OEToolkits1.9.23,5-dimethyl-N-[2-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-3,4-bis(oxidanylidene)cyclobuten-1-yl]-1,2-oxazole-4-sulfonamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01C4(NS(c1c(C)onc1C)(=O)=O)=C(N3CCC(Cc2ccc(cc2)C)CC3)C(=O)C4=O
InChIInChI1.03InChI=1S/C22H25N3O5S/c1-13-4-6-16(7-5-13)12-17-8-10-25(11-9-17)19-18(20(26)21(19)27)24-31(28,29)22-14(2)23-30-15(22)3/h4-7,17,24H,8-12H2,1-3H3
InChIKeyInChI1.03DJQHTHRCUXNHLQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1ccc(CC2CCN(CC2)C3=C(N[S](=O)(=O)c4c(C)onc4C)C(=O)C3=O)cc1
SMILESCACTVS3.385Cc1ccc(CC2CCN(CC2)C3=C(N[S](=O)(=O)c4c(C)onc4C)C(=O)C3=O)cc1
SMILES_CANONICALOpenEye OEToolkits1.9.2Cc1ccc(cc1)CC2CCN(CC2)C3=C(C(=O)C3=O)NS(=O)(=O)c4c(noc4C)C
SMILESOpenEye OEToolkits1.9.2Cc1ccc(cc1)CC2CCN(CC2)C3=C(C(=O)C3=O)NS(=O)(=O)c4c(noc4C)C

222415

件を2024-07-10に公開中

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