PRD_000630
Summary
| Name: | N~2~-{(2R)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-glutaminyl-L-aspartamide |
| Formula: | C21 H31 N6 O10 P |
| Formal charge: | 0 |
| Fomular weight: | 558.479 |
| Component type: | peptide-like |
| Polymer sequences: | FY0, GLN, ASN, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001016 |
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | [4-[(2R)-2-[[(2S)-5-azanyl-1-[[(2S)-1,4-bis(azanyl)-1,4-dioxo-butan-2-yl]amino]-1,5-dioxo-pentan-2-yl]carbamoyl]-4-(methylamino)-4-oxo-butyl]phenyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | CNC(=O)C[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O |
| SMILES | CACTVS | 3.352 | CNC(=O)C[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CC(N)=O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CNC(=O)C[C@@H](Cc1ccc(cc1)OP(=O)(O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | CNC(=O)CC(Cc1ccc(cc1)OP(=O)(O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C21H31N6O10P/c1-25-18(30)9-12(8-11-2-4-13(5-3-11)37-38(34,35)36)20(32)26-14(6-7-16(22)28)21(33)27-15(19(24)31)10-17(23)29/h2-5,12,14-15H,6-10H2,1H3,(H2,22,28)(H2,23,29)(H2,24,31)(H,25,30)(H,26,32)(H,27,33)(H2,34,35,36)/t12-,14+,15+/m1/s1 |
| InChIKey | InChI | 1.03 | KWOJJSIJYPOAJI-SNPRPXQTSA-N |
