5PU
Summary
| Name: | 4-[(2~{R})-2-carboxy-5-(oxidanylamino)-5-oxidanylidene-pentyl]benzoic acid |
| Synonyms: | JHU242 |
| Formula: | C13 H15 N O6 |
| Formal charge: | 0 |
| Formula weight: | 281.261 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | 4-[(2~{R})-2-carboxy-5-(oxidanylamino)-5-oxidanylidene-pentyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C13H15NO6/c15-11(14-20)6-5-10(13(18)19)7-8-1-3-9(4-2-8)12(16)17/h1-4,10,20H,5-7H2,(H,14,15)(H,16,17)(H,18,19)/t10-/m1/s1 |
| InChIKey | InChI | 1.03 | VUDGMYIWOPKVSL-SNVBAGLBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | ONC(=O)CC[C@H](Cc1ccc(cc1)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | ONC(=O)CC[CH](Cc1ccc(cc1)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1cc(ccc1C[C@@H](CCC(=O)NO)C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1cc(ccc1CC(CCC(=O)NO)C(=O)O)C(=O)O |
