PRD_000982
概要
| 名称: | (2S)-2-({N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl}amino)butanoic acid |
| 組成式: | C19 H30 N3 O7 P |
| 電荷: | 0 |
| 化学式量: | 443.431 |
| 分子種別: | peptide-like |
| ポリマー配列: | PHQ, PGL, LEU, ABA |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | single molecule |
| Families: | FAM_001022 |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (2S)-2-({N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl}amino)butanoic acid |
| OpenEye OEToolkits | 1.7.2 | (2S)-2-[[(2S)-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]butanoic 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(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)CC |
| InChI | InChI | 1.03 | InChI=1S/C19H30N3O7P/c1-4-15(18(24)25)21-17(23)16(10-13(2)3)22-30(27,28)12-20-19(26)29-11-14-8-6-5-7-9-14/h5-9,13,15-16H,4,10-12H2,1-3H3,(H,20,26)(H,21,23)(H,24,25)(H2,22,27,28)/t15-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | MAJTVQOCKLWFFD-HOTGVXAUSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](NC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O |
| SMILES | CACTVS | 3.370 | CC[CH](NC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCC(C(=O)O)NC(=O)C(CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O |
