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概要配置情報関連するPDBエントリー

V6T

概要
表記:DMHBI+
別名:5-[(3,5-dimethoxy-4-oxidanyl-phenyl)methyl]-2-methyl-3-[4-(trimethyl-$l^{4}-azanyl)phenyl]-2~{H}-imidazol-4-one
組成式:C22 H26 N3 O4
電荷:1
化学式量:396.46 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.7[4-[(4~{Z})-4-[(3,5-dimethoxy-4-oxidanyl-phenyl)methylidene]-2-methyl-5-oxidanylidene-imidazol-1-yl]phenyl]-trimethyl-azanium

化合物記述子（線形表記）

種別プログラムバージョン表記
InChIInChI1.03InChI=1S/C22H25N3O4/c1-14-23-18(11-15-12-19(28-5)21(26)20(13-15)29-6)22(27)24(14)16-7-9-17(10-8-16)25(2,3)4/h7-13H,1-6H3/p+1
InChIKeyInChI1.03SMSBZPALSUJZFM-UHFFFAOYSA-O
SMILES_CANONICALCACTVS3.385COc1cc(cc(OC)c1O)/C=C/2N=C(C)N(C/2=O)c3ccc(cc3)[N+](C)(C)C
SMILESCACTVS3.385COc1cc(cc(OC)c1O)C=C2N=C(C)N(C2=O)c3ccc(cc3)[N+](C)(C)C
SMILES_CANONICALOpenEye OEToolkits2.0.7CC1=N/C(=C\c2cc(c(c(c2)OC)O)OC)/C(=O)N1c3ccc(cc3)[N+](C)(C)C
SMILESOpenEye OEToolkits2.0.7CC1=NC(=Cc2cc(c(c(c2)OC)O)OC)C(=O)N1c3ccc(cc3)[N+](C)(C)C

223790

件を2024-08-14に公開中

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