G5M
Summary
| Name: | (2S)-2-{[2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}butanedioic acid |
| Formula: | C13 H22 N2 O10 S |
| Formal charge: | 0 |
| Formula weight: | 398.386 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-{[2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}butanedioic acid |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-[[(2~{R})-2-azanyl-3-sulfanyl-propanoyl]amino]-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxybutanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(NC1C(OC(CC(O)=O)C(O)=O)OC(C(O)C1O)CO)(C(CS)N)=O |
| InChI | InChI | 1.03 | InChI=1S/C13H22N2O10S/c14-4(3-26)11(21)15-8-10(20)9(19)6(2-16)25-13(8)24-5(12(22)23)1-7(17)18/h4-6,8-10,13,16,19-20,26H,1-3,14H2,(H,15,21)(H,17,18)(H,22,23)/t4-,5-,6+,8+,9+,10+,13-/m0/s1 |
| InChIKey | InChI | 1.03 | UHNHELGKNQMNGF-AOQKXWSCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CS)C(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH](CC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CS)N)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | C(C1C(C(C(C(O1)OC(CC(=O)O)C(=O)O)NC(=O)C(CS)N)O)O)O |
