PRD_001173
Summary
| Name: | Phosphothreonine ester-containing peptide |
| Formula: | C44 H72 N8 O13 P |
| Fomular weight: | 952.062 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, PRO, LEU, 2SO, SER, TPO, NH2 |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | 1-acetyl-L-prolyl-L-leucyl-3-[3-(3,4-dihydroxybutyl)-1-(8-phenyloctyl)-1H-imidazol-3-ium-5-yl]-L-alanyl-L-seryl-O-phosphono-L-threoninamide |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S)-4-azanyl-3-[[(2S)-2-[[(2S)-3-[1-[(3R)-3,4-bis(oxidanyl)butyl]-3-(8-phenyloctyl)imidazol-1-ium-4-yl]-2-[[(2S)-2-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]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(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)C(OP(=O)(O)O)C)CO)Cc1c[n+](cn1CCCCCCCCc2ccccc2)CCC(O)CO)CC(C)C)C3N(C(=O)C)CCC3 |
| InChI | InChI | 1.03 | InChI=1S/C44H71N8O13P/c1-29(2)23-35(47-44(61)38-18-14-21-52(38)31(4)55)41(58)46-36(42(59)48-37(27-54)43(60)49-39(40(45)57)30(3)65-66(62,63)64)24-33-25-50(22-19-34(56)26-53)28-51(33)20-13-8-6-5-7-10-15-32-16-11-9-12-17-32/h9,11-12,16-17,25,28-30,34-39,53-54,56H,5-8,10,13-15,18-24,26-27H2,1-4H3,(H7-,45,46,47,48,49,57,58,59,60,61,62,63,64)/p+1/t30-,34?,35+,36+,37+,38-,39?/m1/s1 |
| InChIKey | InChI | 1.03 | CTEKEBSPCSOQPR-SFDLNWDHSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc2c[n+](CCC(O)CO)cn2CCCCCCCCc3ccccc3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O[P](O)(O)=O)C(N)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH]1CCCN1C(C)=O)C(=O)N[CH](Cc2c[n+](CCC(O)CO)cn2CCCCCCCCc3ccccc3)C(=O)N[CH](CO)C(=O)N[CH]([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)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[n+](cn1CCCCCCCCc2ccccc2)CC[C@H](CO)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)C)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(Cc1c[n+](cn1CCCCCCCCc2ccccc2)CCC(CO)O)C(=O)NC(CO)C(=O)NC(C(C)OP(=O)(O)O)C(=O)N)NC(=O)C3CCCN3C(=O)C |
