NP6
Summary
| Name: | [[(3R,4R,5S,6R)-3-(BUTANOYLAMINO)-4,5-DIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YLIDENE]AMINO] N-PHENYLCARBAMATE |
| Formula: | C17 H23 N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 381.38 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]imino}tetrahydro-2H-pyran-3-yl]butanamide (non-preferred name) |
| OpenEye OEToolkits | 1.6.1 | [[(3R,4R,5S,6R)-3-(butanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O\N=C1/OC(CO)C(O)C(O)C1NC(=O)CCC)Nc2ccccc2 |
| SMILES_CANONICAL | CACTVS | 3.352 | CCCC(=O)N[C@@H]\1[C@@H](O)[C@H](O)[C@@H](CO)OC\1=N\OC(=O)Nc2ccccc2 |
| SMILES | CACTVS | 3.352 | CCCC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=NOC(=O)Nc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CCCC(=O)N[C@@H]\1[C@H]([C@@H]([C@H](O/C1=N\OC(=O)Nc2ccccc2)CO)O)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | CCCC(=O)NC1C(C(C(OC1=NOC(=O)Nc2ccccc2)CO)O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H23N3O7/c1-2-6-12(22)19-13-15(24)14(23)11(9-21)26-16(13)20-27-17(25)18-10-7-4-3-5-8-10/h3-5,7-8,11,13-15,21,23-24H,2,6,9H2,1H3,(H,18,25)(H,19,22)/b20-16-/t11-,13-,14-,15-/m1/s1 |
| InChIKey | InChI | 1.03 | ITVRELFVFCOUMV-ZVZWZHPPSA-N |
