PRD_001019
Summary
| Name: | (S)-N-((2S,3S,4R,5R)-4-amino-3,5-dihydroxy-1,6-diphenylhexan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide |
| Formula: | C31 H39 N3 O5 |
| Formal charge: | 0 |
| Fomular weight: | 533.658 |
| Component type: | PEPTIDE-LIKE |
| Polymer sequences: | 06Y, VAL, 078 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Compound Details: | EPOXYDIC INHIBITOR |
| Program | Version | Name |
| ACDLabs | 12.01 | 4-amino-1,2,4,6-tetradeoxy-2-{[N-(phenoxyacetyl)-L-valyl]amino}-1,6-diphenyl-D-glucitol |
| OpenEye OEToolkits | 1.7.2 | (2S)-N-[(2S,3S,4R,5R)-4-azanyl-3,5-bis(oxidanyl)-1,6-diphenyl-hexan-2-yl]-3-methyl-2-(2-phenoxyethanoylamino)butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(Cc1ccccc1)C(O)C(N)C(O)Cc2ccccc2)C(NC(=O)COc3ccccc3)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C31H39N3O5/c1-21(2)29(34-27(36)20-39-24-16-10-5-11-17-24)31(38)33-25(18-22-12-6-3-7-13-22)30(37)28(32)26(35)19-23-14-8-4-9-15-23/h3-17,21,25-26,28-30,35,37H,18-20,32H2,1-2H3,(H,33,38)(H,34,36)/t25-,26+,28+,29-,30+/m0/s1 |
| InChIKey | InChI | 1.03 | ASWZRLFSSZUWDR-UZMSACSVSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](N)[C@H](O)Cc3ccccc3 |
| SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)COc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH](N)[CH](O)Cc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H]([C@@H]([C@@H](Cc2ccccc2)O)N)O)NC(=O)COc3ccccc3 |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C(Cc2ccccc2)O)N)O)NC(=O)COc3ccccc3 |
