PRD_002469
概要
| 名称: | Inhibitor 18 |
| 組成式: | C30 H42 N4 O6 |
| 化学式量: | 554.678 |
| 分子種別: | peptide-like |
| ポリマー配列: | P6S, VAL, ALC, YOP |
| 非ポリマー要素: | |
| BIRDクラス: | Enzyme inhibitor |
| PDB中の表現: | polymer |
| 化合物の詳細: | Native is aldehyde form before covalent addition to protein |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-L-valyl-3-cyclohexyl-N-[(2R)-1-hydroxy-3-(2-oxo-1,2-dihydropyridin-3-yl)propan-2-yl]-L-alaninamide |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-(2-oxidanylidene-1~{H}-pyridin-3-yl)propan-2-yl]amino]propan-2-yl]amino]-3-methyl-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 | O=C1NC=CC=C1CC(CO)NC(=O)C(CC1CCCCC1)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C |
| InChI | InChI | 1.06 | InChI=1S/C30H42N4O6/c1-20(2)26(34-30(39)40-19-22-12-7-4-8-13-22)29(38)33-25(16-21-10-5-3-6-11-21)28(37)32-24(18-35)17-23-14-9-15-31-27(23)36/h4,7-9,12-15,20-21,24-26,35H,3,5-6,10-11,16-19H2,1-2H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/t24-,25-,26-/m0/s1 |
| InChIKey | InChI | 1.06 | RRGDUGYKJDNWPF-GSDHBNRESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CO)CC3=CC=CNC3=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC2CCCCC2)C(=O)N[CH](CO)CC3=CC=CNC3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC2=CC=CNC2=O)CO)NC(=O)OCc3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2=CC=CNC2=O)CO)NC(=O)OCc3ccccc3 |
