PRD_000266
概要
| 名称: | |
| 組成式: | C52 H81 N11 O11 |
| 化学式量: | 1036.267 |
| 分子種別: | peptide-like |
| ポリマー配列: | BOC, HIS, PRO, PHE, ALA, LOV, ILE, HIS |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | polymer |
| Families: | FAM_900030 |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-(tert-butoxycarbonyl)-3-(1H-imidazol-3-ium-4-yl)-L-alanyl-L-prolyl-L-phenylalanyl-N-[(4R,5R,7S)-7-{[(2R,3S)-1-{[(1S)-1-carboxy-2-(1H-imidazol-3-ium-4-yl)ethyl]amino}-3-methyl-1-oxopentan-2-yl]carbamoyl}-5-hydroxy-2,8-dimethylnonan-4-yl]-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-3-(1H-imidazol-3-ium-4-yl)-2-[[(2S,3S)-2-[[(2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]propanoyl]amino]-7-methyl-4-oxidanyl-2-propan-2-yl-octanoyl]amino]-3-methyl-pentanoyl]amino]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(CC(C)C)C(O)CC(C(=O)NC(C(=O)NC(C(=O)O)Cc1[nH+]cnc1)C(C)CC)C(C)C)C)Cc2ccccc2)C4N(C(=O)C(NC(=O)OC(C)(C)C)Cc3[nH+]cnc3)CCC4 |
| InChI | InChI | 1.03 | InChI=1S/C52H79N11O11/c1-11-31(6)43(48(69)60-40(50(71)72)23-35-26-54-28-56-35)62-45(66)36(30(4)5)24-42(64)37(20-29(2)3)58-44(65)32(7)57-46(67)38(21-33-16-13-12-14-17-33)59-47(68)41-18-15-19-63(41)49(70)39(22-34-25-53-27-55-34)61-51(73)74-52(8,9)10/h12-14,16-17,25-32,36-43,64H,11,15,18-24H2,1-10H3,(H,53,55)(H,54,56)(H,57,67)(H,58,65)(H,59,68)(H,60,69)(H,61,73)(H,62,66)(H,71,72)/p+2/t31-,32-,36-,37+,38+,39+,40-,41-,42+,43?/m0/s1 |
| InChIKey | InChI | 1.03 | NVVZPFVYYUJFGR-VDWHXIPTSA-P |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3c[nH]c[nH+]3)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc4c[nH]c[nH+]4)C(O)=O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(=O)[CH](C[CH](O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2CCCN2C(=O)[CH](Cc3c[nH]c[nH+]3)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[CH](Cc4c[nH]c[nH+]4)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)NC(=O)[C@@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc4c[nH]c[nH+]4)NC(=O)OC(C)(C)C)O)C(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)O)NC(=O)C(CC(C(CC(C)C)NC(=O)C(C)NC(=O)C(Cc2ccccc2)NC(=O)C3CCCN3C(=O)C(Cc4c[nH]c[nH+]4)NC(=O)OC(C)(C)C)O)C(C)C |
