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概要配置情報関連するPDBエントリー

B9Y

概要
表記:1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-(piperidin-1-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-hydroxyethan-1-one
組成式:C30 H41 F4 N5 O3 S
電荷:0
化学式量:627.737 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.011-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-(piperidin-1-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-hydroxyethan-1-one
OpenEye OEToolkits2.0.61-[3-[3-[2-(4-fluoranylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2~{S})-2-oxidanyl-3-piperidin-1-yl-propyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]-2-oxidanyl-ethanone

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01C(CN1CCC(CC1)F)Sc5cc(c2nn(c3c2CN(CC3)C(CO)=O)CC(O)CN4CCCCC4)ccc5C(F)(F)F
InChIInChI1.03InChI=1S/C30H41F4N5O3S/c31-22-6-11-36(12-7-22)14-15-43-27-16-21(4-5-25(27)30(32,33)34)29-24-19-38(28(42)20-40)13-8-26(24)39(35-29)18-23(41)17-37-9-2-1-3-10-37/h4-5,16,22-23,40-41H,1-3,6-15,17-20H2/t23-/m0/s1
InChIKeyInChI1.03QFMAXTIVGRIBEI-QHCPKHFHSA-N
SMILES_CANONICALCACTVS3.385OCC(=O)N1CCc2n(C[C@@H](O)CN3CCCCC3)nc(c4ccc(c(SCCN5CCC(F)CC5)c4)C(F)(F)F)c2C1
SMILESCACTVS3.385OCC(=O)N1CCc2n(C[CH](O)CN3CCCCC3)nc(c4ccc(c(SCCN5CCC(F)CC5)c4)C(F)(F)F)c2C1
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(c(cc1c2c3c(n(n2)C[C@H](CN4CCCCC4)O)CCN(C3)C(=O)CO)SCCN5CCC(CC5)F)C(F)(F)F
SMILESOpenEye OEToolkits2.0.6c1cc(c(cc1c2c3c(n(n2)CC(CN4CCCCC4)O)CCN(C3)C(=O)CO)SCCN5CCC(CC5)F)C(F)(F)F

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件を2024-08-07に公開中

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