PRD_000298
概要
| 名称: | N-[(2R)-3-phenyl-2-{[L-prolyl-L-phenylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}propyl]-L-phenylalanyl-L-valyltyrosine |
| 組成式: | C58 H72 N12 O9 |
| 化学式量: | 1081.267 |
| 分子種別: | peptide-like |
| ポリマー配列: | DHI, PRO, PHE, HIS, PUK, VAL, TYR |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | polymer |
| Families: | FAM_000168 |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 3-(1H-imidazol-3-ium-4-yl)alanyl-L-prolyl-L-phenylalanyl-N-[(2R)-1-{[(2S)-1-{[(2R)-1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino}-3-methyl-1-oxobutan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-3-phenylpropan-2-yl]-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azanyl-3-(1H-imidazol-3-ium-4-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-3-ium-4-yl)propanoyl]amino]-3-phenyl-propyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoic 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(=O)NC(C(=O)NC(Cc1ccccc1)CNC(C(=O)NC(C(=O)NC(C(=O)O)Cc2ccc(O)cc2)C(C)C)Cc3ccccc3)Cc4[nH+]cnc4)Cc5ccccc5)C7N(C(=O)C(N)Cc6[nH+]cnc6)CCC7 |
| InChI | InChI | 1.03 | InChI=1S/C58H70N12O9/c1-36(2)51(56(76)68-49(58(78)79)28-40-20-22-44(71)23-21-40)69-52(72)46(26-38-15-8-4-9-16-38)62-33-43(25-37-13-6-3-7-14-37)65-53(73)48(30-42-32-61-35-64-42)66-54(74)47(27-39-17-10-5-11-18-39)67-55(75)50-19-12-24-70(50)57(77)45(59)29-41-31-60-34-63-41/h3-11,13-18,20-23,31-32,34-36,43,45-51,62,71H,12,19,24-30,33,59H2,1-2H3,(H,60,63)(H,61,64)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,72)(H,78,79)/p+2 |
| InChIKey | InChI | 1.03 | YPXOZWHSLYDQHQ-UHFFFAOYSA-P |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@H](Cc2ccccc2)NC(=O)[C@H](Cc3c[nH]c[nH+]3)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]5CCCN5C(=O)C(N)Cc6c[nH]c[nH+]6)C(=O)NC(Cc7ccc(O)cc7)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)[CH](Cc1ccccc1)NC[CH](Cc2ccccc2)NC(=O)[CH](Cc3c[nH]c[nH+]3)NC(=O)[CH](Cc4ccccc4)NC(=O)[CH]5CCCN5C(=O)C(N)Cc6c[nH]c[nH+]6)C(=O)NC(Cc7ccc(O)cc7)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC[C@H](Cc3ccccc3)NC(=O)[C@H](Cc4c[nH]c[nH+]4)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@@H]6CCCN6C(=O)[C@H](Cc7c[nH]c[nH+]7)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C(=O)NC(Cc1ccc(cc1)O)C(=O)O)NC(=O)C(Cc2ccccc2)NCC(Cc3ccccc3)NC(=O)C(Cc4c[nH]c[nH+]4)NC(=O)C(Cc5ccccc5)NC(=O)C6CCCN6C(=O)C(Cc7c[nH]c[nH+]7)N |
