PRD_001157
概要
| 名称: | Ser-Leu-Phe-His-Phenylalanyl-reduced-peptide-bond-Tyrosyl-Thr-Pro |
| 組成式: | C51 H69 N10 O11 |
| 化学式量: | 998.154 |
| 分子種別: | peptide-like |
| ポリマー配列: | SER, LEU, PHE, HIS, 22G, THR, PRO |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | polymer |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | L-seryl-L-leucyl-L-phenylalanyl-N-[(2R)-1-{[(2S)-1-({(2R,3R)-1-[(2S)-2-carboxypyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl}amino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino}-3-phenylpropan-2-yl]-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-3-ium-4-yl)propanoyl]amino]-3-phenyl-propyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-butanoyl]pyrrolidine-2-carboxylic 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(N1C(C(=O)O)CCC1)C(NC(=O)C(NCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CO)CC(C)C)Cc2ccccc2)Cc3[nH+]cnc3)Cc4ccccc4)Cc5ccc(O)cc5)C(O)C |
| InChI | InChI | 1.03 | InChI=1S/C51H68N10O11/c1-30(2)21-40(57-45(65)38(52)28-62)48(68)58-41(24-33-13-8-5-9-14-33)49(69)59-42(25-35-26-53-29-55-35)47(67)56-36(22-32-11-6-4-7-12-32)27-54-39(23-34-16-18-37(64)19-17-34)46(66)60-44(31(3)63)50(70)61-20-10-15-43(61)51(71)72/h4-9,11-14,16-19,26,29-31,36,38-44,54,62-64H,10,15,20-25,27-28,52H2,1-3H3,(H,53,55)(H,56,67)(H,57,65)(H,58,68)(H,59,69)(H,60,66)(H,71,72)/p+1/t31-,36-,38+,39+,40+,41-,42+,43+,44+/m1/s1 |
| InChIKey | InChI | 1.03 | LNFBWKLGGLPEJK-YHQMPCQASA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N[C@H](CN[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4CCC[C@H]4C(O)=O)Cc5ccccc5 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH](N)CO)C(=O)N[CH](Cc1ccccc1)C(=O)N[CH](Cc2c[nH]c[nH+]2)C(=O)N[CH](CN[CH](Cc3ccc(O)cc3)C(=O)N[CH]([CH](C)O)C(=O)N4CCC[CH]4C(O)=O)Cc5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](Cc2ccc(cc2)O)NC[C@H](Cc3ccccc3)NC(=O)[C@H](Cc4c[nH]c[nH+]4)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc2c[nH]c[nH+]2)C(=O)NC(Cc3ccccc3)CNC(Cc4ccc(cc4)O)C(=O)NC(C(C)O)C(=O)N5CCCC5C(=O)O)NC(=O)C(CO)N |
