PRD_000780
Summary
| Name: | PL-49 |
| Formula: | C36 H63 N9 O11 P S |
| Fomular weight: | 860.978 |
| Component type: | peptide-like |
| Polymer sequences: | 11Q, LEU, HIS, SER, TPO, MET, NH2 |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Families: | FAM_000366 |
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(cyclohexylmethyl)-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)-4-[[(2S)-1-azanyl-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-3-ium-4-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butan-2-yl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2N(CC1CCCCC1)CCC2)CC(C)C)Cc3[nH+]cnc3)CO)C(OP(=O)(O)O)C)CCSC |
| InChI | InChI | 1.03 | InChI=1S/C36H62N9O11PS/c1-21(2)15-26(42-35(51)29-11-8-13-45(29)18-23-9-6-5-7-10-23)32(48)41-27(16-24-17-38-20-39-24)33(49)43-28(19-46)34(50)44-30(22(3)56-57(53,54)55)36(52)40-25(31(37)47)12-14-58-4/h17,20-23,25-30,46H,5-16,18-19H2,1-4H3,(H2,37,47)(H,38,39)(H,40,52)(H,41,48)(H,42,51)(H,43,49)(H,44,50)(H2,53,54,55)/p+1 |
| InChIKey | InChI | 1.03 | HDOBKUKOTLLXMR-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | 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]2CCCN2CC3CCCCC3)[C@@H](C)O[P](O)(O)=O)C(N)=O |
| SMILES | CACTVS | 3.370 | 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]2CCCN2CC3CCCCC3)[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]2CCCN2CC3CCCCC3)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)C2CCCN2CC3CCCCC3 |
