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概要配置情報関連するPDBエントリー

BQN

概要
表記:4-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl}morpholine
組成式:C27 H22 F6 N2 O3 S
電荷:0
化学式量:568.531 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.044-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl}morpholine
OpenEye OEToolkits1.5.0(E)-1-morpholin-4-yl-3-[4-[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-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
SMILESACDLabs10.04O=C(\C=C\c3ccc(Sc2ccccc2OCc1cccnc1)c(c3C(F)(F)F)C(F)(F)F)N4CCOCC4
SMILES_CANONICALCACTVS3.341FC(F)(F)c1c(Sc2ccccc2OCc3cccnc3)ccc(\C=C\C(=O)N4CCOCC4)c1C(F)(F)F
SMILESCACTVS3.341FC(F)(F)c1c(Sc2ccccc2OCc3cccnc3)ccc(C=CC(=O)N4CCOCC4)c1C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(c(c1)OCc2cccnc2)Sc3ccc(c(c3C(F)(F)F)C(F)(F)F)\C=C\C(=O)N4CCOCC4
SMILESOpenEye OEToolkits1.5.0c1ccc(c(c1)OCc2cccnc2)Sc3ccc(c(c3C(F)(F)F)C(F)(F)F)C=CC(=O)N4CCOCC4
InChIInChI1.03InChI=1S/C27H22F6N2O3S/c28-26(29,30)24-19(8-10-23(36)35-12-14-37-15-13-35)7-9-22(25(24)27(31,32)33)39-21-6-2-1-5-20(21)38-17-18-4-3-11-34-16-18/h1-11,16H,12-15,17H2/b10-8+
InChIKeyInChI1.03ZRIKDHLPCRURPX-CSKARUKUSA-N

221716

件を2024-06-26に公開中

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