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概要配置情報関連するPDBエントリー

804

概要
表記:6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4'-(1,4,5,6-tetrahydropyrimidin-2-yl)biphenyl-4-yl]-1H-indole
別名:DB1804
組成式:C28 H27 N5
電荷:0
化学式量:433.547 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-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4'-(1,4,5,6-tetrahydropyrimidin-2-yl)biphenyl-4-yl]-1H-indole
OpenEye OEToolkits1.7.26-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]phenyl]-1H-indole

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01N6=C(c1cc5c(cc1)cc(c4ccc(c3ccc(C2=NCCCN2)cc3)cc4)n5)NCCC6
InChIInChI1.03InChI=1S/C28H27N5/c1-13-29-27(30-14-1)22-9-5-20(6-10-22)19-3-7-21(8-4-19)25-17-23-11-12-24(18-26(23)33-25)28-31-15-2-16-32-28/h3-12,17-18,33H,1-2,13-16H2,(H,29,30)(H,31,32)
InChIKeyInChI1.03VZIHOYLEOYSFAG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370C1CNC(=NC1)c2ccc(cc2)c3ccc(cc3)c4[nH]c5cc(ccc5c4)C6=NCCCN6
SMILESCACTVS3.370C1CNC(=NC1)c2ccc(cc2)c3ccc(cc3)c4[nH]c5cc(ccc5c4)C6=NCCCN6
SMILES_CANONICALOpenEye OEToolkits1.7.2c1cc(ccc1c2ccc(cc2)C3=NCCCN3)c4cc5ccc(cc5[nH]4)C6=NCCCN6
SMILESOpenEye OEToolkits1.7.2c1cc(ccc1c2ccc(cc2)C3=NCCCN3)c4cc5ccc(cc5[nH]4)C6=NCCCN6

224931

件を2024-09-11に公開中

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