AR0
概要
| 表記: | 4-amino-1-{[amino(iminio)methyl]amino}-6-[4-(carboxymethyl)pyridinium-1-yl]-1,2,3,4,6-pentadeoxy-D-erythro-hexitol |
| 組成式: | C14 H25 N5 O3 |
| 電荷: | 2 |
| 化学式量: | 311.38 Da |
| 分子種別: | peptide-like |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 4-amino-1-{[amino(iminio)methyl]amino}-6-[4-(carboxymethyl)pyridinium-1-yl]-1,2,3,4,6-pentadeoxy-D-erythro-hexitol |
| OpenEye OEToolkits | 1.7.0 | [azanyl-[[(4S,5R)-4-azanyl-6-[4-(carboxymethyl)pyridin-1-ium-1-yl]-5-hydroxy-hexyl]amino]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 |
| SMILES | ACDLabs | 12.01 | O=C(O)Cc1cc[n+](cc1)CC(O)C(N)CCCNC(=[NH2+])\N |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@@H](CCCNC(N)=[NH2+])[C@H](O)C[n+]1ccc(CC(O)=O)cc1 |
| SMILES | CACTVS | 3.370 | N[CH](CCCNC(N)=[NH2+])[CH](O)C[n+]1ccc(CC(O)=O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1c[n+](ccc1CC(=O)O)C[C@H]([C@H](CCCNC(=[NH2+])N)N)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1c[n+](ccc1CC(=O)O)CC(C(CCCNC(=[NH2+])N)N)O |
| InChI | InChI | 1.03 | InChI=1S/C14H23N5O3/c15-11(2-1-5-18-14(16)17)12(20)9-19-6-3-10(4-7-19)8-13(21)22/h3-4,6-7,11-12,20H,1-2,5,8-9,15H2,(H4-,16,17,18,21,22)/p+2/t11-,12+/m0/s1 |
| InChIKey | InChI | 1.03 | IANDEMWLHCVUSG-NWDGAFQWSA-P |
