PRD_000292
概要
| 名称: | BETA-SECRETASE INHIBITOR NVP-AMK640 |
| 組成式: | C29 H50 N6 O10 |
| 化学式量: | 642.741 |
| 分子種別: | peptide-like |
| ポリマー配列: | GLU, VAL, ASN, 24M, ALA |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | polymer |
| Families: | FAM_000162 |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | L-alpha-glutamyl-L-valyl-N~1~-{(1R,2R)-1-[(1S,2R)-2-{[(1R)-1-carboxyethyl]carbamoyl}cyclopentyl]-1-hydroxy-4-methylpentan-2-yl}-L-aspartamide |
| OpenEye OEToolkits | 1.7.6 | (4S)-4-azanyl-5-[[(2S)-1-[[(2S)-4-azanyl-1-[[(1S,2S)-4-methyl-1-oxidanyl-1-[(1R,2R)-2-[[(2S)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]cyclopentyl]pentan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid |
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(NC(C(=O)O)C)C1CCCC1C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)CC(=O)N)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C29H50N6O10/c1-13(2)11-19(24(39)16-7-6-8-17(16)25(40)32-15(5)29(44)45)33-27(42)20(12-21(31)36)34-28(43)23(14(3)4)35-26(41)18(30)9-10-22(37)38/h13-20,23-24,39H,6-12,30H2,1-5H3,(H2,31,36)(H,32,40)(H,33,42)(H,34,43)(H,35,41)(H,37,38)(H,44,45)/t15-,16+,17-,18-,19-,20+,23-,24-/m1/s1 |
| InChIKey | InChI | 1.03 | WQVHGVDOXBCVGL-FBGOINHJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH](CC(N)=O)NC(=O)[CH](NC(=O)[CH](N)CCC(O)=O)C(C)C)[CH](O)[CH]1CCC[CH]1C(=O)N[CH](C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)O)NC(=O)[C@@H]1CCC[C@H]1[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)N)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(C1CCCC1C(=O)NC(C)C(=O)O)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)N |
