PRD_000910
概要
| 名称: | B4Z inhibitor |
| 組成式: | C24 H44 N6 O6 |
| 化学式量: | 512.643 |
| 分子種別: | peptide-like |
| ポリマー配列: | BOC, ALA, VAL, LEU, 0JU |
| 非ポリマー要素: | |
| BIRDクラス: | Enzyme inhibitor |
| PDB中の表現: | polymer |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-(tert-butoxycarbonyl)-L-alanyl-L-valyl-N-[(2R)-5-amino-1-imino-5-oxopentan-2-yl]-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-azanyl-1-azanylidene-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamate |
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(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(C(=O)NC(C=[N@H])CCC(=O)N)CC(C)C)C(C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C24H44N6O6/c1-13(2)11-17(21(33)28-16(12-25)9-10-18(26)31)29-22(34)19(14(3)4)30-20(32)15(5)27-23(35)36-24(6,7)8/h12-17,19,25H,9-11H2,1-8H3,(H2,26,31)(H,27,35)(H,28,33)(H,29,34)(H,30,32)/b25-12+/t15-,16+,17-,19+/m0/s1 |
| InChIKey | InChI | 1.03 | ULFUAWXYVJGOOG-SHWWFGARSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CCC(N)=O)C=N |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](C)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[CH](CCC(N)=O)C=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C=N)NC(=O)OC(C)(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(CCC(=O)N)C=N)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)OC(C)(C)C |
