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概要配置情報関連するPDBエントリー

BAH

概要
表記:BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE HYDRATE
組成式:C17 H18 N8 O2
電荷:2
化学式量:366.377 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04[(dihydroxymethanediyl)bis(1H-benzimidazole-2,6-diyl)]bis(aminomethaniminium)
OpenEye OEToolkits1.5.0[amino-[2-[[6-(amino-azaniumylidene-methyl)-1H-benzimidazol-2-yl]-dihydroxy-methyl]-3H-benzimidazol-5-yl]methylidene]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
SMILESACDLabs10.04n1c4ccc(C(=[NH2+])\N)cc4nc1C(O)(O)c3nc2ccc(cc2n3)\C(=[NH2+])N
SMILES_CANONICALCACTVS3.341NC(=[NH2+])c1ccc2nc([nH]c2c1)C(O)(O)c3[nH]c4cc(ccc4n3)C(N)=[NH2+]
SMILESCACTVS3.341NC(=[NH2+])c1ccc2nc([nH]c2c1)C(O)(O)c3[nH]c4cc(ccc4n3)C(N)=[NH2+]
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc2c(cc1C(=[NH2+])N)[nH]c(n2)C(c3[nH]c4cc(ccc4n3)C(=[NH2+])N)(O)O
SMILESOpenEye OEToolkits1.5.0c1cc2c(cc1C(=[NH2+])N)[nH]c(n2)C(c3[nH]c4cc(ccc4n3)C(=[NH2+])N)(O)O
InChIInChI1.03InChI=1S/C17H16N8O2/c18-13(19)7-1-3-9-11(5-7)24-15(22-9)17(26,27)16-23-10-4-2-8(14(20)21)6-12(10)25-16/h1-6,26-27H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+2
InChIKeyInChI1.03ZLAHDRAQCSQPOC-UHFFFAOYSA-P

225946

件を2024-10-09に公開中

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