PRD_002583
Summary
| Name: | Peptidoglycan disaccharide tetrapeptide |
| Formula: | C37 H63 N9 O19 |
| Fomular weight: | 937.945 |
| Component type: | peptide-like |
| Polymer sequences: | ALA, ZGL, JGO, DAL, MUB, NAG |
| Non-polymer components: | |
| BIRD class: | Inducer |
| Represented as: | polymer |
| Compound Details: | GlcNAc-MurNAc-L-ALA-D-iGluNH2-m-DAPNH2-D-ALA |
| Description: | Peptidoglycan is composed of glycan strands and peptide stems. In this instance the glycan strands are made of N-acetylmuramic acid/MurNAc (MUB) and N-acetylglucosamine/GlcNAc (NAG) linked by beta-1,4 glycosidic bonds. Peptide stems, in this instance, are attach to MurNAc and consist of L-alanine, gamma D-glutamine/D-Gln (ZGL), meso-diaminopimelic acid/m-DAP (JGO), and D-alanine (DAP). |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[[(2~{S},6~{R})-2-[[(4~{R})-4-[[(2~{S})-2-[[(2~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-oxidanyl-oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoyl]amino]-6,7-bis(azanyl)-7-oxidanylidene-heptanoyl]amino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](NC(=O)[C@H](CCC[C@@H](N)C(N)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](O)O[C@H](CO)[C@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)C(N)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)[CH](CCC[CH](N)C(N)=O)NC(=O)CC[CH](NC(=O)[CH](C)NC(=O)[CH](C)O[CH]1[CH](NC(C)=O)[CH](O)O[CH](CO)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2NC(C)=O)C(N)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)N)N)C(=O)N[C@H](C)C(=O)O)C(=O)N)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)N)N)C(=O)NC(C)C(=O)O)C(=O)N)NC(=O)C(C)OC1C(C(OC(C1OC2C(C(C(C(O2)CO)O)O)NC(=O)C)CO)O)NC(=O)C |
