PRD_000929
Summary
| Name: | N-acetyl-L-valyl-L-alpha-glutamyl-N-[(2S)-1-carboxy-3-hydroxypropan-2-yl]-L-isoleucinamide |
| Formula: | C22 H38 N4 O9 |
| Fomular weight: | 502.559 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, VAL, GLU, ILE, ASJ |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-valyl-L-alpha-glutamyl-N-[(2S)-1-carboxy-3-hydroxypropan-2-yl]-L-isoleucinamide |
| OpenEye OEToolkits | 1.7.6 | (4S)-4-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1,4-bis(oxidanyl)-4-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(CC(=O)O)CO)C(NC(=O)C(NC(=O)C(NC(=O)C)C(C)C)CCC(=O)O)C(C)CC |
| InChI | InChI | 1.03 | InChI=1S/C22H38N4O9/c1-6-12(4)19(22(35)24-14(10-27)9-17(31)32)26-20(33)15(7-8-16(29)30)25-21(34)18(11(2)3)23-13(5)28/h11-12,14-15,18-19,27H,6-10H2,1-5H3,(H,23,28)(H,24,35)(H,25,34)(H,26,33)(H,29,30)(H,31,32)/t12-,14-,15+,18-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | XLKFCXNASQWPGF-DYOXLCOFSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H](CO)CC(O)=O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](NC(C)=O)C(C)C)C(=O)N[CH](CO)CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)NC(CC(=O)O)CO)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C |
