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概要配置情報関連するPDBエントリー

334

概要
表記:2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-BROMO-4-METHYLBENZENOLATE
別名:CRA_9334
組成式:C15 H13 Br N4 O
電荷:0
化学式量:345.194 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.042-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-6-bromo-4-methylphenolate
OpenEye OEToolkits1.5.02-[5-(amino-azaniumylidene-methyl)-1H-benzimidazol-2-yl]-6-bromo-4-methyl-phenolate

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04Brc3cc(cc(c2nc1cc(ccc1n2)\C(=[NH2+])N)c3[O-])C
SMILES_CANONICALCACTVS3.341Cc1cc(Br)c([O-])c(c1)c2[nH]c3ccc(cc3n2)C(N)=[NH2+]
SMILESCACTVS3.341Cc1cc(Br)c([O-])c(c1)c2[nH]c3ccc(cc3n2)C(N)=[NH2+]
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1cc(c(c(c1)Br)[O-])c2[nH]c3ccc(cc3n2)C(=[NH2+])N
SMILESOpenEye OEToolkits1.5.0Cc1cc(c(c(c1)Br)[O-])c2[nH]c3ccc(cc3n2)C(=[NH2+])N
InChIInChI1.03InChI=1S/C15H13BrN4O/c1-7-4-9(13(21)10(16)5-7)15-19-11-3-2-8(14(17)18)6-12(11)20-15/h2-6,21H,1H3,(H3,17,18)(H,19,20)
InChIKeyInChI1.03XKCHOMIJYLHXLI-UHFFFAOYSA-N

222415

件を2024-07-10に公開中

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