PRD_002368
Summary
| Name: | cyclo-Mle-Phe-Mle-D-Phe. D-Phe analogue of pseudoxylallemycin A |
| Formula: | C32 H44 N4 O4 |
| Fomular weight: | 548.716 |
| Component type: | peptide-like |
| Polymer sequences: | MLE, PHE, MLE, DPN |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{R},6~{S},9~{S},12~{S})-1,7-dimethyl-6,12-bis(2-methylpropyl)-3,9-bis(phenylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H44N4O4/c1-21(2)17-27-29(37)33-26(20-24-15-11-8-12-16-24)32(40)36(6)28(18-22(3)4)30(38)34-25(31(39)35(27)5)19-23-13-9-7-10-14-23/h7-16,21-22,25-28H,17-20H2,1-6H3,(H,33,37)(H,34,38)/t25-,26+,27-,28-/m0/s1 |
| InChIKey | InChI | 1.06 | LSLKDWVWAHUJKJ-PUHABZHSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@@H]1N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc3ccccc3)NC1=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH]1N(C)C(=O)[CH](Cc2ccccc2)NC(=O)[CH](CC(C)C)N(C)C(=O)[CH](Cc3ccccc3)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)N1C)Cc2ccccc2)CC(C)C)C)Cc3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N1C)Cc2ccccc2)CC(C)C)C)Cc3ccccc3 |
