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概要配置情報関連するPDBエントリー

XNU

概要
表記:N-[3-(2,5-difluoro-4-{[(4M)-5-(hexylsulfanyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}phenyl)prop-2-yn-1-yl]propanamide
組成式:C26 H29 F2 N5 O2 S
電荷:0
化学式量:513.603 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01N-[3-(2,5-difluoro-4-{[(4M)-5-(hexylsulfanyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}phenyl)prop-2-yn-1-yl]propanamide
OpenEye OEToolkits2.0.7~{N}-[3-[2,5-bis(fluoranyl)-4-[(5-hexylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-ynyl]propanamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01CCC(=O)NCC#Cc1cc(F)c(cc1F)OCc1nnc(SCCCCCC)n1c1cnccc1
InChIInChI1.06InChI=1S/C26H29F2N5O2S/c1-3-5-6-7-14-36-26-32-31-24(33(26)20-11-9-12-29-17-20)18-35-23-16-21(27)19(15-22(23)28)10-8-13-30-25(34)4-2/h9,11-12,15-17H,3-7,13-14,18H2,1-2H3,(H,30,34)
InChIKeyInChI1.06UTKQBJRDKCNYBY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCCCCCSc1nnc(COc2cc(F)c(cc2F)C#CCNC(=O)CC)n1c3cccnc3
SMILESCACTVS3.385CCCCCCSc1nnc(COc2cc(F)c(cc2F)C#CCNC(=O)CC)n1c3cccnc3
SMILES_CANONICALOpenEye OEToolkits2.0.7CCCCCCSc1nnc(n1c2cccnc2)COc3cc(c(cc3F)C#CCNC(=O)CC)F
SMILESOpenEye OEToolkits2.0.7CCCCCCSc1nnc(n1c2cccnc2)COc3cc(c(cc3F)C#CCNC(=O)CC)F

227111

件を2024-11-06に公開中

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