PRD_002208
Summary
| Name: | |
| Formula: | C43 H66 N6 O8 |
| Fomular weight: | 795.02 |
| Component type: | peptide-like |
| Polymer sequences: | 5R0, PHE, ALA, LEU, ELY, 5R5 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[(4-~{tert}-butylphenyl)carbonylamino]-3-phenyl-propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-oxidanyl-propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C43H66N6O8/c1-10-49(11-2)24-16-15-19-33(39(53)48-36(27-50)42(56)57-9)45-41(55)34(25-28(3)4)46-37(51)29(5)44-40(54)35(26-30-17-13-12-14-18-30)47-38(52)31-20-22-32(23-21-31)43(6,7)8/h12-14,17-18,20-23,28-29,33-36,50H,10-11,15-16,19,24-27H2,1-9H3,(H,44,54)(H,45,55)(H,46,51)(H,47,52)(H,48,53)/t29-,33-,34-,35-,36-/m0/s1 |
| InChIKey | InChI | 1.06 | UMRRDXVUROEIKJ-JCXBGQGISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccc(cc2)C(C)(C)C)C(=O)N[C@@H](CO)C(=O)OC |
| SMILES | CACTVS | 3.385 | CCN(CC)CCCC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](Cc1ccccc1)NC(=O)c2ccc(cc2)C(C)(C)C)C(=O)N[CH](CO)C(=O)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN(CC)CCCC[C@@H](C(=O)N[C@@H](CO)C(=O)OC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccc(cc2)C(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN(CC)CCCCC(C(=O)NC(CO)C(=O)OC)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)c2ccc(cc2)C(C)(C)C |
