PRD_002560
Summary
| Name: | Entolysin A |
| Formula: | C81 H141 N17 O23 |
| Fomular weight: | 1721.086 |
| Component type: | peptide-like |
| Polymer sequences: | LEU, DGL, DGN, DVA, DLE, DGN, DVA, DLE, DGN, DSN, VAL, LEU, SER, ILE |
| Non-polymer components: | |
| BIRD class: | Toxin |
| Represented as: | polymer |
| Compound Details: | Has insecticidal properties |
| Description: | D-Ser, L-Val, L-Leu, D-Ser, L-Ile amino acids make up a macrocycle within the peptide |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (4~{R})-5-[[(2~{R})-5-azanyl-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-5-azanyl-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-5-azanyl-1-[[(3~{S},6~{S},9~{S},12~{S},15~{R})-3-[(2~{S})-butan-2-yl]-6-(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentakis(oxidanylidene)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-[[(2~{S})-4-methyl-2-[[(3~{R})-3-oxidanyldecanoyl]amino]pentanoyl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H]1COC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC1=O)C(C)C)[C@@H](C)CC |
| SMILES | CACTVS | 3.385 | CCCCCCC[CH](O)CC(=O)N[CH](CC(C)C)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](C(C)C)C(=O)N[CH](CC(C)C)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](C(C)C)C(=O)N[CH](CC(C)C)C(=O)N[CH](CCC(N)=O)C(=O)N[CH]1COC(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](CC(C)C)NC(=O)[CH](NC1=O)C(C)C)[CH](C)CC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCC[C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)N)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)N)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)N)C(=O)N[C@@H]1COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)CC(C)C)CO)[C@@H](C)CC)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCC(CC(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC1COC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(C)C)CC(C)C)CO)C(C)CC)O |
