PRD_002279
概要
| 名称: | N-acetyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl-N-[(1R,4S,7S,10S,19S,22S,25S,28R)-28-{[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl}-25-(3-amino-3-oxopropyl)-4-[(1H-imidazol-3-ium-4-yl)methyl]-10,19-dimethyl-7,22-bis(2-methylpropyl)-3,6,9,20,23,26,30,36-octaoxo-2,5,8,21,24,27,31,37-octaazabicyclo[17.16.2]heptatriacontan-31-ium-10-yl]-6-azaniumyl-L-norleucinamide |
| 組成式: | C64 H109 N19 O15 |
| 化学式量: | 1384.669 |
| 分子種別: | peptide-like |
| ポリマー配列: | ACY, HIS, LYS, MK8, LEU, HIS, LYS, MK8, LEU, GLN, ASP, SER, NH2 |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | polymer |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-acetyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl-N-[(1R,4S,7S,10S,19S,22S,25S,28R)-28-{[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl}-25-(3-amino-3-oxopropyl)-4-[(1H-imidazol-3-ium-4-yl)methyl]-10,19-dimethyl-7,22-bis(2-methylpropyl)-3,6,9,20,23,26,30,36-octaoxo-2,5,8,21,24,27,31,37-octaazabicyclo[17.16.2]heptatriacontan-31-ium-10-yl]-6-azaniumyl-L-norleucinamide |
| OpenEye OEToolkits | 2.0.6 | [(5~{S})-5-[[(2~{S})-2-acetamido-3-(1~{H}-imidazol-3-ium-4-yl)propanoyl]amino]-6-[[(1~{S},4~{S},7~{S},10~{S},19~{S},22~{S},25~{S},28~{S})-25-(3-azanyl-3-oxidanylidene-propyl)-28-[[(2~{S})-1-azanyl-3-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]-4-(1~{H}-imidazol-3-ium-4-ylmethyl)-10,19-dimethyl-7,22-bis(2-methylpropyl)-3,6,9,20,23,26,30,36-octakis(oxidanylidene)-2,5,8,21,24,27,37-heptaza-31-azoniabicyclo[17.16.2]heptatriacontan-10-yl]amino]-6-oxidanylidene-hexyl]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 | C(=O)(C)NC(C(=O)NC(C(=O)NC2(C(NC(C(=O)NC(C(=O)NC1C(=O)NC(C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CO)CC([NH2+]CCCC1)=O)CCC(=O)N)CC(C)C)=O)(CCCCCCCC2)C)Cc3[nH+]cnc3)CC(C)C)=O)C)CCCC[NH3+])Cc4[nH+]cnc4 |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@@H]1NC(=O)[C@]2(C)CCCCCCCC[C@](C)(NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc3c[nH]c[nH+]3)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c[nH+]4)C(=O)N[C@@H](CCCC[NH2+]C(=O)C[C@H](NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(N)=O)C(=O)N2 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH]1NC(=O)[C]2(C)CCCCCCCC[C](C)(NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](Cc3c[nH]c[nH+]3)NC(C)=O)C(=O)N[CH](CC(C)C)C(=O)N[CH](Cc4c[nH]c[nH+]4)C(=O)N[CH](CCCC[NH2+]C(=O)C[CH](NC(=O)[CH](CCC(N)=O)NC1=O)C(=O)N[CH](CO)C(N)=O)C(=O)N2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[NH2+]CCCC[C@H]2C(=O)N[C@@](CCCCCCCC[C@](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)Cc3c[nH]c[nH+]3)CC(C)C)(C)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc4c[nH]c[nH+]4)NC(=O)C)(C(=O)N1)C)C(=O)N[C@@H](CO)C(=O)N)CCC(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)CC1C(=O)NC(C(=O)NC(CC(=O)[NH2+]CCCCC2C(=O)NC(CCCCCCCCC(C(=O)NC(C(=O)NC(C(=O)N2)Cc3c[nH]c[nH+]3)CC(C)C)(C)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc4c[nH]c[nH+]4)NC(=O)C)(C(=O)N1)C)C(=O)NC(CO)C(=O)N)CCC(=O)N |
