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概要配置情報関連するPDBエントリー

V6A

概要
表記:selinexor, bound form
別名:3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)propanehydrazide
組成式:C17 H13 F6 N7 O
電荷:0
化学式量:445.322 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.013-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)propanehydrazide
OpenEye OEToolkits2.0.73-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-~{N}'-pyrazin-2-yl-propanehydrazide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c3n(CCC(NNc1cnccn1)=O)nc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)n3
InChIInChI1.03InChI=1S/C17H13F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h2-3,5-9H,1,4H2,(H,25,27)(H,28,31)
InChIKeyInChI1.03SRMSVLNNUIPUGA-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O)NNc3cnccn3)n2
SMILESCACTVS3.385FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O)NNc3cnccn3)n2
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cnc(cn1)NNC(=O)CCn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7c1cnc(cn1)NNC(=O)CCn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F

224931

件を2024-09-11に公開中

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