PRD_002326
Summary
| Name: | Phosphinic inhibitor DG014 |
| Formula: | C62 H91 N9 O18 P |
| Fomular weight: | 1281.409 |
| Component type: | peptide-like |
| Polymer sequences: | 2X0, 7GA, THR, PHE, PRO, GLU, THR, LEU, THR, TYR |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (4~{S})-4-[[(2~{S})-1-[(2~{S})-2-[[(2~{S},3~{R})-2-[[(2~{S})-2-[[[(1~{R})-1-azanyl-3-phenyl-propyl]-bis(oxidanyl)-$l^{4}-phosphanyl]methyl]-4-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-5-[[(2~{S},3~{R})-1-[[(2~{S})-1-[[(2~{S},3~{R})-1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](C[P](O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N3CCC[C@H]3C(=O)NC(CCC(O)=O)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(Cc4ccc(O)cc4)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](C[P](O)(O)[CH](N)CCc1ccccc1)C(=O)N[CH]([CH](C)O)C(=O)N[CH](Cc2ccccc2)C(=O)N3CCC[CH]3C(=O)NC(CCC(O)=O)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(Cc4ccc(O)cc4)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)C[P]([C@H](CCc4ccccc4)N)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C[P](C(CCc1ccccc1)N)(O)O)C(=O)NC(C(C)O)C(=O)NC(Cc2ccccc2)C(=O)N3CCCC3C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(Cc4ccc(cc4)O)C(=O)O |
