HRB
Summary
| Name: | N-ACETYL-1-[(2R,3S,5R)-5-HYDROXY-2-PENTYLTETRAHYDROFURAN-3-YL]-L-HISTIDINE |
| Formula: | C17 H27 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 353.413 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-acetyl-1-[(2R,3S,5R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]-L-histidine |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-acetamido-3-[1-[(2R,3S,5R)-5-hydroxy-2-pentyl-oxolan-3-yl]imidazol-4-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)C)Cc1ncn(c1)C2C(OC(O)C2)CCCCC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCC[C@H]1O[C@@H](O)C[C@@H]1n2cnc(C[C@H](NC(C)=O)C(O)=O)c2 |
| SMILES | CACTVS | 3.341 | CCCCC[CH]1O[CH](O)C[CH]1n2cnc(C[CH](NC(C)=O)C(O)=O)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCC[C@@H]1[C@H](C[C@@H](O1)O)n2cc(nc2)C[C@@H](C(=O)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCC1C(CC(O1)O)n2cc(nc2)CC(C(=O)O)NC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C17H27N3O5/c1-3-4-5-6-15-14(8-16(22)25-15)20-9-12(18-10-20)7-13(17(23)24)19-11(2)21/h9-10,13-16,22H,3-8H2,1-2H3,(H,19,21)(H,23,24)/t13-,14-,15+,16+/m0/s1 |
| InChIKey | InChI | 1.03 | INPAKWNFLOQYEI-CAOSSQGBSA-N |
