PRD_000870
Summary
| Name: | bisubstrate inhibitor |
| Formula: | C23 H30 N6 O18 |
| Fomular weight: | 678.514 |
| Component type: | peptide-like |
| Polymer sequences: | 0TJ, GLY, ASP, ASP, ASP, ASP, ASP |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-formylglycyl-alpha-aspartyl-alpha-aspartyl-alpha-aspartyl-alpha-aspartylaspartic acid |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2-formamidoethanoylamino)-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]butanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)O)CC(=O)O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC=O)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C23H30N6O18/c30-7-24-6-13(31)25-8(1-14(32)33)19(42)26-9(2-15(34)35)20(43)27-10(3-16(36)37)21(44)28-11(4-17(38)39)22(45)29-12(23(46)47)5-18(40)41/h7-12H,1-6H2,(H,24,30)(H,25,31)(H,26,42)(H,27,43)(H,28,44)(H,29,45)(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,46,47) |
| InChIKey | InChI | 1.03 | BDAXYIMQBPWAPZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)CC(NC(=O)C(CC(O)=O)NC(=O)C(CC(O)=O)NC(=O)C(CC(O)=O)NC(=O)C(CC(O)=O)NC(=O)CNC=O)C(O)=O |
| SMILES | CACTVS | 3.370 | OC(=O)CC(NC(=O)C(CC(O)=O)NC(=O)C(CC(O)=O)NC(=O)C(CC(O)=O)NC(=O)C(CC(O)=O)NC(=O)CNC=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)CNC=O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C(C(C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)CNC=O)C(=O)O |
