NA3
Summary
| Name: | (3S)-3-{[(5-BROMOPYRIDIN-3-YL)CARBONYL]AMINO}-4-OXOBUTANOIC ACID |
| Formula: | C10 H9 Br N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 301.093 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S)-3-{[(5-bromopyridin-3-yl)carbonyl]amino}-4-oxobutanoic acid |
| OpenEye OEToolkits | 1.5.0 | (3S)-3-[(5-bromopyridin-3-yl)carbonylamino]-4-oxo-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1cncc(Br)c1)NC(C=O)CC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)C[C@H](NC(=O)c1cncc(Br)c1)C=O |
| SMILES | CACTVS | 3.341 | OC(=O)C[CH](NC(=O)c1cncc(Br)c1)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c(cncc1Br)C(=O)N[C@@H](CC(=O)O)C=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1c(cncc1Br)C(=O)NC(CC(=O)O)C=O |
| InChI | InChI | 1.03 | InChI=1S/C10H9BrN2O4/c11-7-1-6(3-12-4-7)10(17)13-8(5-14)2-9(15)16/h1,3-5,8H,2H2,(H,13,17)(H,15,16)/t8-/m0/s1 |
| InChIKey | InChI | 1.03 | FBMPVEGAIMRCBG-QMMMGPOBSA-N |
