PRD_000332
概要
| 名称: | Cbz-Asp-Glu-Val-AAsp-CHCH-CON(CH3)CH2Ph |
| 組成式: | C36 H46 N6 O13 |
| 化学式量: | 770.783 |
| 分子種別: | peptide-like |
| ポリマー配列: | PHQ, ASP, GLU, VAL, MX3 |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | polymer |
| Families: | FAM_000200 |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (5S,8R,11S)-14-{4-[benzyl(methyl)amino]-4-oxobutanoyl}-8-(2-carboxyethyl)-5-(carboxymethyl)-3,6,9,12-tetraoxo-1-phenyl-11-(propan-2-yl)-2-oxa-4,7,10,13,14-pentaazahexadecan-16-oic acid (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | (4S)-5-[[(2S)-1-[2-(2-hydroxy-2-oxoethyl)-2-[4-[methyl-(phenylmethyl)amino]-4-oxidanylidene-butanoyl]hydrazinyl]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-4-[[(2S)-4-oxidanyl-4-oxidanylidene-2-(phenylmethoxycarbonylamino)butanoyl]amino]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(N(Cc1ccccc1)C)CCC(=O)N(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)CC(=O)O)CCC(=O)O)C(C)C)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C36H46N6O13/c1-22(2)32(35(53)40-42(20-31(49)50)28(44)16-15-27(43)41(3)19-23-10-6-4-7-11-23)39-33(51)25(14-17-29(45)46)37-34(52)26(18-30(47)48)38-36(54)55-21-24-12-8-5-9-13-24/h4-13,22,25-26,32H,14-21H2,1-3H3,(H,37,52)(H,38,54)(H,39,51)(H,40,53)(H,45,46)(H,47,48)(H,49,50) |
| InChIKey | InChI | 1.03 | SFSPMTGNOCHWMW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)NN(CC(O)=O)C(=O)CCC(=O)N(C)Cc2ccccc2 |
| SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)NN(CC(O)=O)C(=O)CCC(=O)N(C)Cc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)[C@@H](C(=O)NN(CC(=O)O)C(=O)CCC(=O)N(C)Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C(=O)NN(CC(=O)O)C(=O)CCC(=O)N(C)Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)OCc2ccccc2 |
