PRD_000382
概要
| 名称: | N-[(1R,2R,4R)-1-(cyclohexylmethyl)-2-hydroxy-6-methyl-4-{[(2R)-2-methylbutyl]carbamoyl}heptyl]-3-(1H-imidazol-3-ium-4-y l)-N~2~-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]-L-alaninamide |
| 別名: | PD125967 |
| 組成式: | C51 H68 N5 O4 |
| 電荷: | 1 |
| 化学式量: | 815.117 |
| 分子種別: | peptide-like |
| ポリマー配列: | BNA, HIS, CAL, DCI |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | single molecule |
| Families: | FAM_000253 |
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | N-[(1S,2S,4R)-1-(cyclohexylmethyl)-2-hydroxy-6-methyl-4-{[(2S)-2-methylbutyl]carbamoyl}heptyl]-3-(1H-imidazol-3-ium-4-yl)-N~2~-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]-L-alaninamide |
| OpenEye OEToolkits | 1.5.0 | (2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoyl]amino]-N-[(2S)-2-methylbutyl]-2-(2-methylpropyl)hexanamide |
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(NCC(C)CC)C(CC(C)C)CC(O)C(NC(=O)C(NC(=O)C(Cc2c1ccccc1ccc2)Cc4c3ccccc3ccc4)Cc5cnc[nH+]5)CC6CCCCC6 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@H](C)CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)C(Cc3cccc4ccccc34)Cc5cccc6ccccc56 |
| SMILES | CACTVS | 3.341 | CC[CH](C)CNC(=O)[CH](CC(C)C)C[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](Cc2c[nH]c[nH+]2)NC(=O)C(Cc3cccc4ccccc34)Cc5cccc6ccccc56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@H](C)CNC(=O)[C@H](CC(C)C)C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)C(Cc3cccc4c3cccc4)Cc5cccc6c5cccc6)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C)CNC(=O)C(CC(C)C)CC(C(CC1CCCCC1)NC(=O)C(Cc2c[nH]c[nH+]2)NC(=O)C(Cc3cccc4c3cccc4)Cc5cccc6c5cccc6)O |
| InChI | InChI | 1.03 | InChI=1S/C51H67N5O4/c1-5-35(4)31-53-49(58)41(25-34(2)3)29-48(57)46(26-36-15-7-6-8-16-36)55-51(60)47(30-43-32-52-33-54-43)56-50(59)42(27-39-21-13-19-37-17-9-11-23-44(37)39)28-40-22-14-20-38-18-10-12-24-45(38)40/h9-14,17-24,32-36,41-42,46-48,57H,5-8,15-16,25-31H2,1-4H3,(H,52,54)(H,53,58)(H,55,60)(H,56,59)/p+1/t35-,41+,46-,47-,48-/m0/s1 |
| InChIKey | InChI | 1.03 | SIGGSNKWBGJQQB-XNTVDALVSA-O |
