ARK
概要
表記: | N-({(1S)-5-[4-({2-[2-({2,4-BIS[HYDROXY(OXO)AMMONIO]PHENYL}AMINO)ETHOXY]ETHOXY}METHYL)-1H-1,2,3-TRIAZOL-1-YL]-1-CARBOXYPENTYL}CARBAMOYL)-L-GLUTAMIC ACID |
組成式: | C25 H36 N8 O13 |
電荷: | 2 |
化学式量: | 656.599 Da |
分子種別: | non-polymer |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 10.04 | N-({(1S)-5-[4-({2-[2-({2,4-bis[hydroxy(oxo)ammonio]phenyl}amino)ethoxy]ethoxy}methyl)-1H-1,2,3-triazol-1-yl]-1-carboxypentyl}carbamoyl)-L-glutamic acid |
OpenEye OEToolkits | 1.6.1 | [4-[2-[2-[[1-[(5S)-5-[[(2S)-1,5-dihydroxy-1,5-dioxo-pentan-2-yl]carbamoylamino]-6-hydroxy-6-oxo-hexyl]-1,2,3-triazol-4-yl]methoxy]ethoxy]ethylamino]-3-(hydroxy-oxo-azaniumyl)phenyl]-hydroxy-oxo-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 |
SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)NC(C(=O)O)CCCCn1nnc(c1)COCCOCCNc2ccc([N+](=O)O)cc2[N+](=O)O)CCC(=O)O |
SMILES_CANONICAL | CACTVS | 3.352 | OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCCNc2ccc(cc2[N+](O)=O)[N+](O)=O)nn1)C(O)=O)C(O)=O |
SMILES | CACTVS | 3.352 | OC(=O)CC[CH](NC(=O)N[CH](CCCCn1cc(COCCOCCNc2ccc(cc2[N+](O)=O)[N+](O)=O)nn1)C(O)=O)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | c1cc(c(cc1[N+](=O)O)[N+](=O)O)NCCOCCOCc2cn(nn2)CCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O |
SMILES | OpenEye OEToolkits | 1.6.1 | c1cc(c(cc1[N+](=O)O)[N+](=O)O)NCCOCCOCc2cn(nn2)CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C25H34N8O13/c34-22(35)7-6-20(24(38)39)28-25(40)27-19(23(36)37)3-1-2-9-31-14-16(29-30-31)15-46-12-11-45-10-8-26-18-5-4-17(32(41)42)13-21(18)33(43)44/h4-5,13-14,19-20,26H,1-3,6-12,15H2,(H5-2,27,28,34,35,36,37,38,39,40,41,42,43,44)/p+2/t19-,20-/m0/s1 |
InChIKey | InChI | 1.03 | LUGMXXDMBWQRGS-PMACEKPBSA-P |