PRD_000231
Summary
| Name: | N-acetyl-L-alpha-aspartyl-L-alpha-glutamyl-N-[(1S)-1-(carboxymethyl)-2-oxo-5-phenylpentyl]-L-valinamide |
| Formula: | C29 H40 N4 O11 |
| Fomular weight: | 620.648 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ASP, GLU, VAL, FPR |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-alpha-aspartyl-L-alpha-glutamyl-N-[(2S)-1-carboxy-3-oxo-6-phenylhexan-2-yl]-L-valinamide |
| OpenEye OEToolkits | 1.7.6 | (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-methyl-butanoyl]amino]-4-oxidanylidene-7-phenyl-heptanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC(NC(=O)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)CCCc1ccccc1)CC(=O)O)C(C)C)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C29H40N4O11/c1-16(2)26(29(44)32-20(14-24(38)39)22(35)11-7-10-18-8-5-4-6-9-18)33-27(42)19(12-13-23(36)37)31-28(43)21(15-25(40)41)30-17(3)34/h4-6,8-9,16,19-21,26H,7,10-15H2,1-3H3,(H,30,34)(H,31,43)(H,32,44)(H,33,42)(H,36,37)(H,38,39)(H,40,41) |
| InChIKey | InChI | 1.03 | NHHJXCJHJPGPEF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1 |
| SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CC(O)=O)NC(C)=O)C(=O)N[CH](CC(O)=O)C(=O)CCCc1ccccc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C(=O)NC(CC(=O)O)C(=O)CCCc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C |
