PRD_002302
概要
| 名称: | benzyl [(6S,7S,10S,13S,18E)-18-amino-10-cyclohexyl-6-hydroxy-18-imino-7-(2-methylpropyl)-4,9,12-trioxo-1-phenyl-16-oxa-3,8,11,17-tetraazaoctadecan-13-yl]carbamate |
| 組成式: | C37 H55 N7 O7 |
| 化学式量: | 709.875 |
| 分子種別: | peptide-like |
| ポリマー配列: | 7NX, GGB, CHG, STA, PEA |
| 非ポリマー要素: | |
| BIRDクラス: | Transition state mimetic |
| PDB中の表現: | single molecule |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | benzyl [(6S,7S,10S,13S,18E)-18-amino-10-cyclohexyl-6-hydroxy-18-imino-7-(2-methylpropyl)-4,9,12-trioxo-1-phenyl-16-oxa-3,8,11,17-tetraazaoctadecan-13-yl]carbamate |
| OpenEye OEToolkits | 2.0.6 | (phenylmethyl) ~{N}-[(2~{S})-4-carbamimidamidooxy-1-[[(1~{S})-1-cyclohexyl-2-[[(3~{S},4~{S})-6-methyl-3-oxidanyl-1-oxidanylidene-1-(2-phenylethylamino)heptan-4-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-butan-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 | C(NC(CCON/C(N)=N)C(NC(C(NC(C(O)CC(NCCc1ccccc1)=O)CC(C)C)=O)C2CCCCC2)=O)(OCc3ccccc3)=O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCONC(N)=N)NC(=O)OCc1ccccc1)C2CCCCC2)[C@@H](O)CC(=O)NCCc3ccccc3 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](CCONC(N)=N)NC(=O)OCc1ccccc1)C2CCCCC2)[CH](O)CC(=O)NCCc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | [H]/N=C(\N)/NOCC[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)NCCc2ccccc2)O)NC(=O)OCc3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)CC(C(CC(=O)NCCc1ccccc1)O)NC(=O)C(C2CCCCC2)NC(=O)C(CCONC(=N)N)NC(=O)OCc3ccccc3 |
