Obsolete: 5KU
Summary
| Name: | (6R)-5-(acetylamino)-2,6-anhydro-3,4,5-trideoxy-4-[(diaminomethylidene)amino]-6-[(11R,12S)-12,13-dihydroxy-9-oxo-2,5,10-trioxa-8-azatridecan-11-yl]-D-threo-hex-2-enonic acid |
| Formula: | C18 H31 N5 O10 |
| Formal charge: | 0 |
| Formula weight: | 477.466 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6R)-5-(acetylamino)-2,6-anhydro-3,4,5-trideoxy-4-[(diaminomethylidene)amino]-6-[(11R,12S)-12,13-dihydroxy-9-oxo-2,5,10-trioxa-8-azatridecan-11-yl]-D-threo-hex-2-enonic acid |
| OpenEye OEToolkits | 1.9.2 | (2R,3S,4R)-3-acetamido-4-[bis(azanyl)methylideneamino]-2-[(1R,2S)-1-[2-(2-methoxyethoxy)ethylcarbamoyloxy]-2,3-bis(oxidanyl)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COCCOCCNC(=O)OC(C1C(C(\N=C(\N)N)C=C(O1)C(O)=O)NC(=O)C)C(CO)O |
| InChI | InChI | 1.03 | InChI=1S/C18H31N5O10/c1-9(25)22-13-10(23-17(19)20)7-12(16(27)28)32-15(13)14(11(26)8-24)33-18(29)21-3-4-31-6-5-30-2/h7,10-11,13-15,24,26H,3-6,8H2,1-2H3,(H,21,29)(H,22,25)(H,27,28)(H4,19,20,23)/t10-,11+,13+,14-,15-/m1/s1 |
| InChIKey | InChI | 1.03 | BQFYPGHOUKTECI-ZVJHWVFESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCCOCCNC(=O)O[C@H]([C@@H](O)CO)[C@@H]1OC(=C[C@@H](N=C(N)N)[C@@H]1NC(C)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | COCCOCCNC(=O)O[CH]([CH](O)CO)[CH]1OC(=C[CH](N=C(N)N)[CH]1NC(C)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(=O)N[C@H]1[C@@H](C=C(O[C@H]1[C@@H]([C@H](CO)O)OC(=O)NCCOCCOC)C(=O)O)N=C(N)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(=O)NC1C(C=C(OC1C(C(CO)O)OC(=O)NCCOCCOC)C(=O)O)N=C(N)N |
