PRD_000868
概要
| 名称: | N-{(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-alanyl-L-alaninamid e |
| 別名: | RXP470C |
| 組成式: | C25 H28 Br N4 O6 P |
| 電荷: | 0 |
| 化学式量: | 591.391 |
| 分子種別: | peptide-like |
| ポリマー配列: | 14E, ALA, ALA, NH2 |
| 非ポリマー要素: | |
| BIRDクラス: | Enzyme inhibitor |
| PDB中の表現: | single molecule |
| Families: | FAM_900031 |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-{(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-alanyl-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | [(2S)-3-[[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-oxidanylidene-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propyl]-(4-bromophenyl)phosphinic 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(N)C(NC(=O)C(NC(=O)C(CP(=O)(O)c1ccc(Br)cc1)Cc3onc(c2ccccc2)c3)C)C |
| InChI | InChI | 1.03 | InChI=1S/C25H28BrN4O6P/c1-15(23(27)31)28-24(32)16(2)29-25(33)18(14-37(34,35)21-10-8-19(26)9-11-21)12-20-13-22(30-36-20)17-6-4-3-5-7-17/h3-11,13,15-16,18H,12,14H2,1-2H3,(H2,27,31)(H,28,32)(H,29,33)(H,34,35)/t15-,16-,18+/m0/s1 |
| InChIKey | InChI | 1.03 | HXHLWPVBBLIGJV-XYJFISCASA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1onc(c1)c2ccccc2)C[P](O)(=O)c3ccc(Br)cc3)C(N)=O |
| SMILES | CACTVS | 3.370 | C[CH](NC(=O)[CH](C)NC(=O)[CH](Cc1onc(c1)c2ccccc2)C[P](O)(=O)c3ccc(Br)cc3)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cc(no1)c2ccccc2)CP(=O)(c3ccc(cc3)Br)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(=O)N)NC(=O)C(C)NC(=O)C(Cc1cc(no1)c2ccccc2)CP(=O)(c3ccc(cc3)Br)O |
