PRD_000672
概要
| 名称: | CBZ-ASP-GLU-VAL-azaASP-EP-CO-NH-CH2PH |
| 組成式: | C35 H44 N6 O14 |
| 化学式量: | 772.756 |
| 分子種別: | peptide-like |
| ポリマー配列: | PHQ, ASP, GLU, VAL, MY3 |
| 非ポリマー要素: | |
| BIRDクラス: | Enzyme Inhibitor |
| PDB中の表現: | polymer |
| Families: | FAM_001028 |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (5S,8R,11S)-14-[(3R)-4-(benzylamino)-3-hydroxy-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-[(3S)-3-oxidanyl-4-oxidanylidene-4-[(phenylmethyl)amino]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(NCc1ccccc1)C(O)CC(=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/C35H44N6O14/c1-20(2)30(34(53)40-41(18-29(48)49)26(43)16-25(42)33(52)36-17-21-9-5-3-6-10-21)39-31(50)23(13-14-27(44)45)37-32(51)24(15-28(46)47)38-35(54)55-19-22-11-7-4-8-12-22/h3-12,20,23-25,30,42H,13-19H2,1-2H3,(H,36,52)(H,37,51)(H,38,54)(H,39,50)(H,40,53)(H,44,45)(H,46,47)(H,48,49) |
| InChIKey | InChI | 1.03 | BPFWRLDIGSAKJI-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)C[C@H](O)C(=O)NCc2ccccc2 |
| 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)C[CH](O)C(=O)NCc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)[C@@H](C(=O)NN(CC(=O)O)C(=O)C[C@@H](C(=O)NCc1ccccc1)O)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)CC(C(=O)NCc1ccccc1)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)OCc2ccccc2 |
