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概要配置情報関連するPDBエントリー

BVV

概要
表記:amino(4-{[(2-{4-[amino(iminio)methyl]phenyl}-3H-imidazo[4,5-b]pyridin-5-yl)oxy]methyl}phenyl)methaniminium
組成式:C21 H21 N7 O
電荷:2
化学式量:387.438 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01amino(4-{[(2-{4-[amino(iminio)methyl]phenyl}-3H-imidazo[4,5-b]pyridin-5-yl)oxy]methyl}phenyl)methaniminium
OpenEye OEToolkits2.0.6[[4-[[2-[4-[azaniumylidene(azanyl)methyl]phenyl]-3~{H}-imidazo[4,5-b]pyridin-5-yl]oxymethyl]phenyl]-azanyl-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
SMILESACDLabs12.01c1cc(ccc1/C(N)=[NH2+])COc2nc3c(cc2)nc(n3)c4ccc(cc4)\C(=[NH2+])N
InChIInChI1.03InChI=1S/C21H19N7O/c22-18(23)13-3-1-12(2-4-13)11-29-17-10-9-16-21(27-17)28-20(26-16)15-7-5-14(6-8-15)19(24)25/h1-10H,11H2,(H3,22,23)(H3,24,25)(H,26,27,28)/p+2
InChIKeyInChI1.03UDAHUTJVVAQSQI-UHFFFAOYSA-P
SMILES_CANONICALCACTVS3.385NC(=[NH2+])c1ccc(COc2ccc3nc([nH]c3n2)c4ccc(cc4)C(N)=[NH2+])cc1
SMILESCACTVS3.385NC(=[NH2+])c1ccc(COc2ccc3nc([nH]c3n2)c4ccc(cc4)C(N)=[NH2+])cc1
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(ccc1COc2ccc3c(n2)[nH]c(n3)c4ccc(cc4)C(=[NH2+])N)C(=[NH2+])N
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1COc2ccc3c(n2)[nH]c(n3)c4ccc(cc4)C(=[NH2+])N)C(=[NH2+])N

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件を2024-07-10に公開中

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