PRD_000411
概要
| 名称: | N-acetyl-L-alanyl-6-ammonio-N-[(1R)-4-carbamimidamido-1-(dihydroxyboranyl)butyl]-L-norleucinamide |
| 組成式: | C16 H35 B N7 O5 |
| 化学式量: | 416.304 |
| 分子種別: | peptide-like |
| ポリマー配列: | ACE, ALA, LYS, BOR |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | polymer |
| Families: | FAM_000283 |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-acetyl-L-alanyl-6-ammonio-N-[(1R)-4-carbamimidamido-1-(dihydroxyboranyl)butyl]-L-norleucinamide |
| OpenEye OEToolkits | 1.7.6 | [(5S)-5-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(1R)-4-carbamimidamido-1-(dihydroxyboranyl)butyl]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 | O=C(NC(B(O)O)CCCNC(=[N@H])N)C(NC(=O)C(NC(=O)C)C)CCCC[NH3+] |
| InChI | InChI | 1.03 | InChI=1S/C16H34BN7O5/c1-10(22-11(2)25)14(26)23-12(6-3-4-8-18)15(27)24-13(17(28)29)7-5-9-21-16(19)20/h10,12-13,28-29H,3-9,18H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)(H4,19,20,21)/p+1 |
| InChIKey | InChI | 1.03 | UXUCOQLOYTZDFC-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](NC(C)=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCNC(N)=N)B(O)O |
| SMILES | CACTVS | 3.370 | C[CH](NC(C)=O)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCNC(N)=N)B(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(\N)/NCCC[C@@H](B(O)O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | B(C(CCCNC(=N)N)NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C)(O)O |
