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概要配置情報関連するPDBエントリー

ULM

概要
表記:(6R,7S)-4-[(3,3-difluorocyclobutyl)oxy]-6-fluoro-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-ol
組成式:C13 H11 F6 N O2
電荷:0
化学式量:327.222 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01(6R,7S)-4-[(3,3-difluorocyclobutyl)oxy]-6-fluoro-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-ol
OpenEye OEToolkits2.0.7(6~{R},7~{S})-4-[3,3-bis(fluoranyl)cyclobutyl]oxy-6-fluoranyl-1-(trifluoromethyl)-6,7-dihydro-5~{H}-cyclopenta[c]pyridin-7-ol

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c1(cnc(c2c1CC(C2O)F)C(F)(F)F)OC3CC(C3)(F)F
InChIInChI1.03InChI=1S/C13H11F6NO2/c14-7-1-6-8(22-5-2-12(15,16)3-5)4-20-11(13(17,18)19)9(6)10(7)21/h4-5,7,10,21H,1-3H2/t7-,10-/m1/s1
InChIKeyInChI1.03PUEJLMQBKXIGPV-GMSGAONNSA-N
SMILES_CANONICALCACTVS3.385O[C@@H]1[C@H](F)Cc2c(OC3CC(F)(F)C3)cnc(c12)C(F)(F)F
SMILESCACTVS3.385O[CH]1[CH](F)Cc2c(OC3CC(F)(F)C3)cnc(c12)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7c1c(c2c(c(n1)C(F)(F)F)[C@@H]([C@@H](C2)F)O)OC3CC(C3)(F)F
SMILESOpenEye OEToolkits2.0.7c1c(c2c(c(n1)C(F)(F)F)C(C(C2)F)O)OC3CC(C3)(F)F

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件を2024-07-17に公開中

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