3DJ
Summary
| Name: | (2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid |
| Formula: | C10 H12 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 224.213 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid |
| OpenEye OEToolkits | 1.9.2 | (2S)-2-azanyl-4-(2-azanyl-3-oxidanyl-phenyl)-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)CC(=O)c1cccc(O)c1N |
| InChI | InChI | 1.03 | InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1 |
| InChIKey | InChI | 1.03 | VCKPUUFAIGNJHC-LURJTMIESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CC(=O)c1cccc(O)c1N)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CC(=O)c1cccc(O)c1N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(c(c(c1)O)N)C(=O)C[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(c(c(c1)O)N)C(=O)CC(C(=O)O)N |
