PRD_001156
Summary
| Name: | PL-55 |
| Formula: | C41 H67 N9 O12 P S |
| Fomular weight: | 941.063 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, PRO, LEU, HIS, SER, TPO, MET, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(1R,3R,5R,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylacetyl]-L-prolyl-L-leucyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl-L-seryl-O-phosphono-L-threonyl-L-methioninamide |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-(1-adamantyl)ethanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-3-ium-4-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-[[(2S)-1-azanyl-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butan-2-yl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCSC)C(OP(=O)(O)O)C)CO)Cc1[nH+]cnc1)CC(C)C)C5N(C(=O)CC24CC3CC(C2)CC(C3)C4)CCC5 |
| InChI | InChI | 1.03 | InChI=1S/C41H66N9O12PS/c1-22(2)10-29(47-39(57)32-6-5-8-50(32)33(52)18-41-15-24-11-25(16-41)13-26(12-24)17-41)36(54)46-30(14-27-19-43-21-44-27)37(55)48-31(20-51)38(56)49-34(23(3)62-63(59,60)61)40(58)45-28(35(42)53)7-9-64-4/h19,21-26,28-32,34,51H,5-18,20H2,1-4H3,(H2,42,53)(H,43,44)(H,45,58)(H,46,54)(H,47,57)(H,48,55)(H,49,56)(H2,59,60,61)/p+1/t23-,24-,25-,26-,28+,29+,30+,31+,32-,34+,41+/m1/s1 |
| InChIKey | InChI | 1.03 | HJFZOODWUBCJQN-VDQOFYGXSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CC34CC5CC(CC(C5)C3)C4)[C@@H](C)O[P](O)(O)=O)C(N)=O |
| SMILES | CACTVS | 3.385 | CSCC[CH](NC(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](Cc1c[nH]c[nH+]1)NC(=O)[CH](CC(C)C)NC(=O)[CH]2CCCN2C(=O)CC34CC5CC(CC(C5)C3)C4)[CH](C)O[P](O)(O)=O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CC34CC5CC(C3)CC(C5)C4)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)NC(CO)C(=O)NC(C(C)OP(=O)(O)O)C(=O)NC(CCSC)C(=O)N)NC(=O)C2CCCN2C(=O)CC34CC5CC(C3)CC(C5)C4 |
