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概要配置情報関連するPDBエントリー

711

概要
表記:7-[[6-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-2-METHYL-BENZIMIDAZOL-1-YL]METHYL]NAPHTHALENE-2-CARBOXIMIDAMID
別名:ZK-806711
組成式:C27 H31 N6 O
電荷:1
化学式量:455.575 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.043-[(7-carbamimidoylnaphthalen-2-yl)methyl]-5-({1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-2-methyl-1H-3,1-benzimidazol-3-ium
OpenEye OEToolkits1.5.07-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2-methyl-3H-benzimidazol-1-ium-1-yl]methyl]naphthalene-2-carboximidamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04O(c2ccc1nc([n+](c1c2)Cc4cc3cc(C(=[N@H])N)ccc3cc4)C)C5CCN(C(=[N@H])C)CC5
SMILES_CANONICALCACTVS3.341CC(=N)N1CCC(CC1)Oc2ccc3[nH]c(C)[n+](Cc4ccc5ccc(cc5c4)C(N)=N)c3c2
SMILESCACTVS3.341CC(=N)N1CCC(CC1)Oc2ccc3[nH]c(C)[n+](Cc4ccc5ccc(cc5c4)C(N)=N)c3c2
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1[nH]c2ccc(cc2[n+]1Cc3ccc4ccc(cc4c3)C(=N)N)OC5CCN(CC5)C(=N)C
SMILESOpenEye OEToolkits1.5.0Cc1[nH]c2ccc(cc2[n+]1Cc3ccc4ccc(cc4c3)C(=N)N)OC5CCN(CC5)C(=N)C
InChIInChI1.03InChI=1S/C27H30N6O/c1-17(28)32-11-9-23(10-12-32)34-24-7-8-25-26(15-24)33(18(2)31-25)16-19-3-4-20-5-6-21(27(29)30)14-22(20)13-19/h3-8,13-15,23,28H,9-12,16H2,1-2H3,(H3,29,30)/p+1/b28-17-
InChIKeyInChI1.03JABMRQOJSAZJAD-QRQIAZFYSA-O

224931

件を2024-09-11に公開中

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