383
Summary
| Name: | [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (2,4,5,8-TETRAHYDROXY-7-OXA-2-AZA-BICYCLO[3.2.1]OCT-3-YL)- ACETIC ACID |
| Synonyms: | SB-219383 |
| Formula: | C17 H23 N3 O9 |
| Formal charge: | 0 |
| Formula weight: | 413.379 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-[(1S,3S,4S,5R,8R)-2,4,5,8-tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]oct-3-yl](L-tyrosylamino)ethanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(1S,2R,3S,4S,5R,8R)-2,4,5,8-tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]octan-3-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)C(N)Cc1ccc(O)cc1)C3N(O)C2OCC(O)(C2O)C3O |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@H]2[C@H](O)[C@]3(O)CO[C@@H]([C@@H]3O)N2O)C(O)=O |
| SMILES | CACTVS | 3.341 | N[CH](Cc1ccc(O)cc1)C(=O)N[CH]([CH]2[CH](O)[C]3(O)CO[CH]([CH]3O)N2O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C[C@@H](C(=O)N[C@@H]([C@H]2[C@@H]([C@@]3(CO[C@@H]([C@@H]3O)[N@@]2O)O)O)C(=O)O)N)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CC(C(=O)NC(C2C(C3(COC(C3O)N2O)O)O)C(=O)O)N)O |
| InChI | InChI | 1.03 | InChI=1S/C17H23N3O9/c18-9(5-7-1-3-8(21)4-2-7)14(24)19-10(16(25)26)11-12(22)17(27)6-29-15(13(17)23)20(11)28/h1-4,9-13,15,21-23,27-28H,5-6,18H2,(H,19,24)(H,25,26)/t9-,10-,11-,12-,13-,15-,17+/m0/s1 |
| InChIKey | InChI | 1.03 | JOBDOAKLPNMGKV-OEUXZGCXSA-N |
