PRD_002086
Summary
| Name: | |
| Formula: | C24 H34 N4 O8 |
| Fomular weight: | 506.549 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, TYR, VAL, ALA, ASP, 0QE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 1.9.0 | (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-4-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H34N4O8/c1-12(2)21(24(36)25-13(3)22(34)27-18(14(4)29)11-20(32)33)28-23(35)19(26-15(5)30)10-16-6-8-17(31)9-7-16/h6-9,12-13,18-19,21,31H,10-11H2,1-5H3,(H,25,36)(H,26,30)(H,27,34)(H,28,35)(H,32,33)/t13-,18-,19-,21-/m0/s1 |
| InChIKey | InChI | 1.06 | XDFMLVUOLHYMMT-WXOSOQMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(C)=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[CH](C)C(=O)N[CH](CC(O)=O)C(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)C)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C |
