PRD_000272
概要
| 名称: | CBZ-DEHYDRO-LEU-VAL-ARG-TYR |
| 組成式: | C34 H50 N7 O8 |
| 化学式量: | 684.803 |
| 分子種別: | peptide-like |
| ポリマー配列: | PHQ, LEU, VAL, ARG, TYR |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | polymer |
| Families: | FAM_000145 |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-L-leucyl-L-valyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-tyrosine |
| OpenEye OEToolkits | 1.7.6 | [azanyl-[[(4S)-5-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]-5-oxidanylidene-pentyl]amino]methylidene]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(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc2ccc(O)cc2)CCCNC(=[NH2+])/N)C(C)C)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C34H49N7O8/c1-20(2)17-26(40-34(48)49-19-23-9-6-5-7-10-23)30(44)41-28(21(3)4)31(45)38-25(11-8-16-37-33(35)36)29(43)39-27(32(46)47)18-22-12-14-24(42)15-13-22/h5-7,9-10,12-15,20-21,25-28,42H,8,11,16-19H2,1-4H3,(H,38,45)(H,39,43)(H,40,48)(H,41,44)(H,46,47)(H4,35,36,37)/p+1/t25-,26+,27+,28+/m0/s1 |
| InChIKey | InChI | 1.03 | IEFASYYQRLIJIJ-KUXCXQDQSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)NC(=O)OCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(Cc1ccc(cc1)O)C(=O)O)NC(=O)OCc2ccccc2 |
