PRD_002335
Summary
| Name: | Linear precursor of pseudoxylallemycin A |
| Formula: | C32 H46 N4 O5 |
| Fomular weight: | 566.731 |
| Component type: | peptide-like |
| Polymer sequences: | MLE, PHE, MLE, PHE |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Description: | Mle-Phe-Mle-Phe. Linear precursor of pseudoxylallemycin A. The peptide is linear, unlike Mle-Phe-Mle-Phe Pseudoxylallemycin A that is cyclic. |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(2~{S})-4-methyl-2-[methyl-[(2~{S})-2-[[(2~{S})-4-methyl-2-(methylamino)pentanoyl]amino]-3-phenyl-propanoyl]amino]pentanoyl]amino]-3-phenyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H46N4O5/c1-21(2)17-25(33-5)29(37)34-26(19-23-13-9-7-10-14-23)31(39)36(6)28(18-22(3)4)30(38)35-27(32(40)41)20-24-15-11-8-12-16-24/h7-16,21-22,25-28,33H,17-20H2,1-6H3,(H,34,37)(H,35,38)(H,40,41)/t25-,26-,27-,28-/m0/s1 |
| InChIKey | InChI | 1.06 | IFCACUFGMXTBLK-LJWNLINESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(O)=O |
| SMILES | CACTVS | 3.385 | CN[CH](CC(C)C)C(=O)N[CH](Cc1ccccc1)C(=O)N(C)[CH](CC(C)C)C(=O)N[CH](Cc2ccccc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)N(C)C(CC(C)C)C(=O)NC(Cc2ccccc2)C(=O)O)NC |
