A1IJX
Summary
| Name: | (2S)-1-[(2S)-2-[[(1S)-1-[(2S)-1-[(2S)-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid |
| Synonyms: | 3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-mannose 3,4-di-O-acetyl-6-O-sulfamoyl-D-mannose; 3,4-di-O-acetyl-6-O-sulfamoyl-mannose |
| Formula: | C19 H30 N4 O8 |
| Formal charge: | 0 |
| Formula weight: | 442.464 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(2~{S})-1-[(2~{S})-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C19H30N4O8/c1-10(16(26)23-9-3-5-13(23)18(28)29)21-15(19(30)31)12-4-2-8-22(12)17(27)11(20)6-7-14(24)25/h10-13,15,21H,2-9,20H2,1H3,(H,24,25)(H,28,29)(H,30,31)/t10-,11-,12-,13-,15-/m0/s1 |
| InChIKey | InChI | 1.06 | IGMKHUYAVWRMEJ-CXOVXGEYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N[C@@H]([C@@H]1CCCN1C(=O)[C@@H](N)CCC(O)=O)C(O)=O)C(=O)N2CCC[C@H]2C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](N[CH]([CH]1CCCN1C(=O)[CH](N)CCC(O)=O)C(O)=O)C(=O)N2CCC[CH]2C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H]([C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)N)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)N1CCCC1C(=O)O)NC(C2CCCN2C(=O)C(CCC(=O)O)N)C(=O)O |
