PRD_000980
概要
名称: | N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-methyl-L-leucinamide |
組成式: | C16 H26 N3 O5 P |
電荷: | 0 |
化学式量: | 371.369 |
分子種別: | peptide-like |
ポリマー配列: | PHQ, PGL, LNM |
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 | N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-methyl-L-leucinamide |
OpenEye OEToolkits | 1.7.2 | N-[(2S)-4-methyl-1-(methylamino)-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic 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(NC)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C |
InChI | InChI | 1.03 | InChI=1S/C16H26N3O5P/c1-12(2)9-14(15(20)17-3)19-25(22,23)11-18-16(21)24-10-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,17,20)(H,18,21)(H2,19,22,23)/t14-/m0/s1 |
InChIKey | InChI | 1.03 | VZBGTFZRCJNJEQ-AWEZNQCLSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CNC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1 |
SMILES | CACTVS | 3.370 | CNC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(C)C[C@@H](C(=O)NC)NP(=O)(CNC(=O)OCc1ccccc1)O |
SMILES | OpenEye OEToolkits | 1.7.2 | CC(C)CC(C(=O)NC)NP(=O)(CNC(=O)OCc1ccccc1)O |