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概要配置情報関連するPDBエントリー

E2J

概要
表記:6-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
別名:Ritanserin
組成式:C27 H25 F2 N3 O S
電荷:0
化学式量:477.569 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-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
OpenEye OEToolkits2.0.66-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-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
SMILESACDLabs12.01C5=4N(C(C(CCN1CCC(\CC1)=C(/c2ccc(cc2)F)c3ccc(F)cc3)=C(N=4)C)=O)C=CS5
InChIInChI1.03InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3
InChIKeyInChI1.03JUQLTPCYUFPYKE-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC1=C(CCN2CCC(CC2)=C(c3ccc(F)cc3)c4ccc(F)cc4)C(=O)N5C=CSC5=N1
SMILESCACTVS3.385CC1=C(CCN2CCC(CC2)=C(c3ccc(F)cc3)c4ccc(F)cc4)C(=O)N5C=CSC5=N1
SMILES_CANONICALOpenEye OEToolkits2.0.6CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(c4ccc(cc4)F)c5ccc(cc5)F)CC3
SMILESOpenEye OEToolkits2.0.6CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(c4ccc(cc4)F)c5ccc(cc5)F)CC3

225399

件を2024-09-25に公開中

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